Molecule SMILES: CC1(COCC1=NO)C
Rotational constants A, B, C (GHz): 2.21265, 1.47349, 1.10697
Dipole moment mu (Debye): 1.083
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1180.4691
Zero-point vibrational energy (Hartree): 0.169447
Internal energy at 0 K (Hartree): -440.255188
Internal energy at 298.15 K (Hartree): -440.245761
Enthalpy at 298.15 K (Hartree): -440.244817
Free energy at 298.15 K (Hartree): -440.288954
Heat capacity at 298.15 K (cal/mol K): 35.563
Atomization energy at 0 K (kcal/mol): -1856.5067118061
Atomization energy at 298.15 K (kcal/mol): -1868.3660043971
Atomization enthalpy at 298.15 K (kcal/mol): -1879.6279084201
Atomization free energy at 298.15 K (kcal/mol): -1721.190671046