Molecule SMILES: O=CNCC1CCCO1
Rotational constants A, B, C (GHz): 4.87886, 0.77106, 0.69675
Dipole moment mu (Debye): 4.1648
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1609.3442
Zero-point vibrational energy (Hartree): 0.172316
Internal energy at 0 K (Hartree): -440.321963
Internal energy at 298.15 K (Hartree): -440.312829
Enthalpy at 298.15 K (Hartree): -440.311884
Free energy at 298.15 K (Hartree): -440.358157
Heat capacity at 298.15 K (cal/mol K): 32.417
Atomization energy at 0 K (kcal/mol): -1898.408625281
Atomization energy at 298.15 K (kcal/mol): -1910.4517780091
Atomization enthalpy at 298.15 K (kcal/mol): -1921.713054523
Atomization free energy at 298.15 K (kcal/mol): -1764.6161763731