Molecule SMILES: c1noc(=O)n1C2CC2
Rotational constants A, B, C (GHz): 3.24831, 1.45836, 1.06455
Dipole moment mu (Debye): 5.3591
Isotropic polarizability alpha (Bohr^3): 65.8
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1074.3123
Zero-point vibrational energy (Hartree): 0.113549
Internal energy at 0 K (Hartree): -453.945325
Internal energy at 298.15 K (Hartree): -453.937907
Enthalpy at 298.15 K (Hartree): -453.936963
Free energy at 298.15 K (Hartree): -453.978143
Heat capacity at 298.15 K (cal/mol K): 27.303
Atomization energy at 0 K (kcal/mol): -1514.1459590231
Atomization energy at 298.15 K (kcal/mol): -1522.822525966
Atomization enthalpy at 298.15 K (kcal/mol): -1531.119449964
Atomization free energy at 298.15 K (kcal/mol): -1411.354337242