Molecule SMILES: CC12CC1C1OC(=N)C21
Rotational constants A, B, C (GHz): 3.07802, 1.50281, 1.28692
Dipole moment mu (Debye): 2.8832
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1039.3764
Zero-point vibrational energy (Hartree): 0.148164
Internal energy at 0 K (Hartree): -401.909767
Internal energy at 298.15 K (Hartree): -401.902209
Enthalpy at 298.15 K (Hartree): -401.901265
Free energy at 298.15 K (Hartree): -401.941542
Heat capacity at 298.15 K (cal/mol K): 30.136
Atomization energy at 0 K (kcal/mol): -1776.7703981941
Atomization energy at 298.15 K (kcal/mol): -1788.0260271271
Atomization enthalpy at 298.15 K (kcal/mol): -1798.10193914
Atomization free energy at 298.15 K (kcal/mol): -1653.8319724591