Molecule SMILES: CC1(CC1)C1NC1CO
Rotational constants A, B, C (GHz): 2.88544, 1.01368, 0.96965
Dipole moment mu (Debye): 2.1705
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1361.3403
Zero-point vibrational energy (Hartree): 0.193753
Internal energy at 0 K (Hartree): -404.302211
Internal energy at 298.15 K (Hartree): -404.292461
Enthalpy at 298.15 K (Hartree): -404.291517
Free energy at 298.15 K (Hartree): -404.337547
Heat capacity at 298.15 K (cal/mol K): 36.721
Atomization energy at 0 K (kcal/mol): -2022.347300362
Atomization energy at 298.15 K (kcal/mol): -2035.7816405431
Atomization enthalpy at 298.15 K (kcal/mol): -2048.229536576
Atomization free energy at 298.15 K (kcal/mol): -1874.901510632