Molecule SMILES: C1C2CC1C21COC=N1
Rotational constants A, B, C (GHz): 3.9629, 1.46894, 1.23557
Dipole moment mu (Debye): 1.3205
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1017.5726
Zero-point vibrational energy (Hartree): 0.150554
Internal energy at 0 K (Hartree): -401.909788
Internal energy at 298.15 K (Hartree): -401.903067
Enthalpy at 298.15 K (Hartree): -401.902123
Free energy at 298.15 K (Hartree): -401.940957
Heat capacity at 298.15 K (cal/mol K): 27.24
Atomization energy at 0 K (kcal/mol): -1776.7835758831
Atomization energy at 298.15 K (kcal/mol): -1788.5644298491
Atomization enthalpy at 298.15 K (kcal/mol): -1798.640341862
Atomization free energy at 298.15 K (kcal/mol): -1653.4648796941