Molecule SMILES: OCCCC1NC1C=O
Rotational constants A, B, C (GHz): 4.32604, 0.57732, 0.53423
Dipole moment mu (Debye): 2.4526
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 2012.6058
Zero-point vibrational energy (Hartree): 0.16917
Internal energy at 0 K (Hartree): -440.260049
Internal energy at 298.15 K (Hartree): -440.24989
Enthalpy at 298.15 K (Hartree): -440.248946
Free energy at 298.15 K (Hartree): -440.296558
Heat capacity at 298.15 K (cal/mol K): 35.511
Atomization energy at 0 K (kcal/mol): -1859.557033055
Atomization energy at 298.15 K (kcal/mol): -1870.9569890581
Atomization enthalpy at 298.15 K (kcal/mol): -1882.218893081
Atomization free energy at 298.15 K (kcal/mol): -1725.9622494821