Molecule SMILES: O=C1CC23CCN2C1C3
Rotational constants A, B, C (GHz): 3.23679, 1.55894, 1.44781
Dipole moment mu (Debye): 2.7864
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 966.216
Zero-point vibrational energy (Hartree): 0.14877
Internal energy at 0 K (Hartree): -401.868995
Internal energy at 298.15 K (Hartree): -401.862202
Enthalpy at 298.15 K (Hartree): -401.861258
Free energy at 298.15 K (Hartree): -401.8999
Heat capacity at 298.15 K (cal/mol K): 28.564
Atomization energy at 0 K (kcal/mol): -1751.1856012461
Atomization energy at 298.15 K (kcal/mol): -1762.9212745641
Atomization enthalpy at 298.15 K (kcal/mol): -1772.997186577
Atomization free energy at 298.15 K (kcal/mol): -1627.7012426811