Molecule SMILES: C1NC1C1CCCO1
Rotational constants A, B, C (GHz): 4.22103, 1.56631, 1.42272
Dipole moment mu (Debye): 1.8113
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 954.2598
Zero-point vibrational energy (Hartree): 0.168029
Internal energy at 0 K (Hartree): -365.040261
Internal energy at 298.15 K (Hartree): -365.032807
Enthalpy at 298.15 K (Hartree): -365.031863
Free energy at 298.15 K (Hartree): -365.072642
Heat capacity at 298.15 K (cal/mol K): 28.03
Atomization energy at 0 K (kcal/mol): -1762.161988674
Atomization energy at 298.15 K (kcal/mol): -1774.370803778
Atomization enthalpy at 298.15 K (kcal/mol): -1785.040339305
Atomization free energy at 298.15 K (kcal/mol): -1635.359990026