Molecule SMILES: CCC(=NO)C1NC1C
Rotational constants A, B, C (GHz): 2.21294, 1.2178, 0.99008
Dipole moment mu (Debye): 1.3356
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1322.9707
Zero-point vibrational energy (Hartree): 0.180883
Internal energy at 0 K (Hartree): -420.345685
Internal energy at 298.15 K (Hartree): -420.335391
Enthalpy at 298.15 K (Hartree): -420.334447
Free energy at 298.15 K (Hartree): -420.381585
Heat capacity at 298.15 K (cal/mol K): 37.463
Atomization energy at 0 K (kcal/mol): -1901.023455284
Atomization energy at 298.15 K (kcal/mol): -1913.227250316
Atomization enthalpy at 298.15 K (kcal/mol): -1925.082150344
Atomization free energy at 298.15 K (kcal/mol): -1760.308954597