Molecule SMILES: CCCC1OC(=O)C1N
Rotational constants A, B, C (GHz): 2.9863, 0.90232, 0.77714
Dipole moment mu (Debye): 3.1091
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1535.4634
Zero-point vibrational energy (Hartree): 0.170506
Internal energy at 0 K (Hartree): -440.313162
Internal energy at 298.15 K (Hartree): -440.303338
Enthalpy at 298.15 K (Hartree): -440.302394
Free energy at 298.15 K (Hartree): -440.348641
Heat capacity at 298.15 K (cal/mol K): 35.119
Atomization energy at 0 K (kcal/mol): -1892.8859185721
Atomization energy at 298.15 K (kcal/mol): -1904.49609009
Atomization enthalpy at 298.15 K (kcal/mol): -1915.757994113
Atomization free energy at 298.15 K (kcal/mol): -1758.644800729