Molecule SMILES: CC1N2C3CC2C1(O)C3
Rotational constants A, B, C (GHz): 2.40596, 1.909, 1.48117
Dipole moment mu (Debye): 2.0314
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 984.1779
Zero-point vibrational energy (Hartree): 0.172291
Internal energy at 0 K (Hartree): -403.098296
Internal energy at 298.15 K (Hartree): -403.090529
Enthalpy at 298.15 K (Hartree): -403.089585
Free energy at 298.15 K (Hartree): -403.130037
Heat capacity at 298.15 K (cal/mol K): 31.556
Atomization energy at 0 K (kcal/mol): -1894.731422541
Atomization energy at 298.15 K (kcal/mol): -1907.6330075811
Atomization enthalpy at 298.15 K (kcal/mol): -1918.894911604
Atomization free energy at 298.15 K (kcal/mol): -1758.4006997281