Molecule SMILES: CC1C(=N)OC2CC12O
Rotational constants A, B, C (GHz): 2.53461, 1.64225, 1.21146
Dipole moment mu (Debye): 2.7534
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1056.0268
Zero-point vibrational energy (Hartree): 0.14719
Internal energy at 0 K (Hartree): -439.087025
Internal energy at 298.15 K (Hartree): -439.078653
Enthalpy at 298.15 K (Hartree): -439.077709
Free energy at 298.15 K (Hartree): -439.119677
Heat capacity at 298.15 K (cal/mol K): 32.512
Atomization energy at 0 K (kcal/mol): -1751.325535753
Atomization energy at 298.15 K (kcal/mol): -1762.069744851
Atomization enthalpy at 298.15 K (kcal/mol): -1772.145656864
Atomization free energy at 298.15 K (kcal/mol): -1628.681411739