Molecule SMILES: COCC(=NO)C1CC1
Rotational constants A, B, C (GHz): 2.12838, 1.2151, 0.85512
Dipole moment mu (Debye): 1.0943
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1398.0579
Zero-point vibrational energy (Hartree): 0.169038
Internal energy at 0 K (Hartree): -440.215289
Internal energy at 298.15 K (Hartree): -440.205315
Enthalpy at 298.15 K (Hartree): -440.204371
Free energy at 298.15 K (Hartree): -440.250812
Heat capacity at 298.15 K (cal/mol K): 35.863
Atomization energy at 0 K (kcal/mol): -1831.469730215
Atomization energy at 298.15 K (kcal/mol): -1842.985775383
Atomization enthalpy at 298.15 K (kcal/mol): -1854.247679406
Atomization free energy at 298.15 K (kcal/mol): -1697.2562227681