Molecule SMILES: CC1C2N1C1(C)CC21O
Rotational constants A, B, C (GHz): 2.77351, 1.35112, 1.11537
Dipole moment mu (Debye): 2.2962
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1188.5363
Zero-point vibrational energy (Hartree): 0.168687
Internal energy at 0 K (Hartree): -403.066213
Internal energy at 298.15 K (Hartree): -403.057126
Enthalpy at 298.15 K (Hartree): -403.056182
Free energy at 298.15 K (Hartree): -403.09922
Heat capacity at 298.15 K (cal/mol K): 35.4
Atomization energy at 0 K (kcal/mol): -1874.599051294
Atomization energy at 298.15 K (kcal/mol): -1886.672324454
Atomization enthalpy at 298.15 K (kcal/mol): -1897.934228477
Atomization free energy at 298.15 K (kcal/mol): -1739.062754875