Molecule SMILES: CC1C2CN2C1C1CO1
Rotational constants A, B, C (GHz): 2.60983, 1.55336, 1.2702
Dipole moment mu (Debye): 1.1954
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1077.2603
Zero-point vibrational energy (Hartree): 0.171346
Internal energy at 0 K (Hartree): -403.074333
Internal energy at 298.15 K (Hartree): -403.066033
Enthalpy at 298.15 K (Hartree): -403.065089
Free energy at 298.15 K (Hartree): -403.107179
Heat capacity at 298.15 K (cal/mol K): 31.949
Atomization energy at 0 K (kcal/mol): -1879.6944243741
Atomization energy at 298.15 K (kcal/mol): -1892.2615471171
Atomization enthalpy at 298.15 K (kcal/mol): -1903.52345114
Atomization free energy at 298.15 K (kcal/mol): -1744.057099006