Molecule SMILES: N=C1OC2C3CC3CC12
Rotational constants A, B, C (GHz): 3.09437, 1.58767, 1.41176
Dipole moment mu (Debye): 2.8591
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 977.371
Zero-point vibrational energy (Hartree): 0.150708
Internal energy at 0 K (Hartree): -401.948416
Internal energy at 298.15 K (Hartree): -401.941536
Enthalpy at 298.15 K (Hartree): -401.940591
Free energy at 298.15 K (Hartree): -401.979753
Heat capacity at 298.15 K (cal/mol K): 27.987
Atomization energy at 0 K (kcal/mol): -1801.022993535
Atomization energy at 298.15 K (kcal/mol): -1812.70407357
Atomization enthalpy at 298.15 K (kcal/mol): -1822.779358074
Atomization free energy at 298.15 K (kcal/mol): -1677.809718858