Molecule SMILES: C1NC1C1CCCCO1
Rotational constants A, B, C (GHz): 3.67966, 1.03407, 0.86563
Dipole moment mu (Debye): 1.6972
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1392.1112
Zero-point vibrational energy (Hartree): 0.196765
Internal energy at 0 K (Hartree): -404.333083
Internal energy at 298.15 K (Hartree): -404.324685
Enthalpy at 298.15 K (Hartree): -404.323741
Free energy at 298.15 K (Hartree): -404.366344
Heat capacity at 298.15 K (cal/mol K): 32.78
Atomization energy at 0 K (kcal/mol): -2041.71975821
Atomization energy at 298.15 K (kcal/mol): -2056.0024905591
Atomization enthalpy at 298.15 K (kcal/mol): -2068.450386592
Atomization free energy at 298.15 K (kcal/mol): -1892.9718873051