Molecule SMILES: CC1CC2NC2C1CO
Rotational constants A, B, C (GHz): 2.41143, 1.4647, 1.04962
Dipole moment mu (Debye): 1.2995
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1207.6579
Zero-point vibrational energy (Hartree): 0.195545
Internal energy at 0 K (Hartree): -404.327437
Internal energy at 298.15 K (Hartree): -404.318378
Enthalpy at 298.15 K (Hartree): -404.317434
Free energy at 298.15 K (Hartree): -404.361334
Heat capacity at 298.15 K (cal/mol K): 34.931
Atomization energy at 0 K (kcal/mol): -2038.176842396
Atomization energy at 298.15 K (kcal/mol): -2052.0447912961
Atomization enthalpy at 298.15 K (kcal/mol): -2064.492687329
Atomization free energy at 298.15 K (kcal/mol): -1889.828067215