Molecule SMILES: CC1C2N3CC2(O)C13C
Rotational constants A, B, C (GHz): 2.4459, 1.54816, 1.43682
Dipole moment mu (Debye): 1.8102
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1060.149
Zero-point vibrational energy (Hartree): 0.169439
Internal energy at 0 K (Hartree): -403.065386
Internal energy at 298.15 K (Hartree): -403.056619
Enthalpy at 298.15 K (Hartree): -403.055675
Free energy at 298.15 K (Hartree): -403.098029
Heat capacity at 298.15 K (cal/mol K): 34.225
Atomization energy at 0 K (kcal/mol): -1874.080101351
Atomization energy at 298.15 K (kcal/mol): -1886.3541773911
Atomization enthalpy at 298.15 K (kcal/mol): -1897.616081414
Atomization free energy at 298.15 K (kcal/mol): -1738.315391656