Molecule SMILES: CC1C(O)CCC1=NO
Rotational constants A, B, C (GHz): 3.1256, 1.11444, 0.91577
Dipole moment mu (Debye): 1.7108
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1298.7944
Zero-point vibrational energy (Hartree): 0.170144
Internal energy at 0 K (Hartree): -440.261402
Internal energy at 298.15 K (Hartree): -440.25196
Enthalpy at 298.15 K (Hartree): -440.251016
Free energy at 298.15 K (Hartree): -440.295487
Heat capacity at 298.15 K (cal/mol K): 35.67
Atomization energy at 0 K (kcal/mol): -1860.4060527321
Atomization energy at 298.15 K (kcal/mol): -1872.255932688
Atomization enthalpy at 298.15 K (kcal/mol): -1883.517836711
Atomization free energy at 298.15 K (kcal/mol): -1725.290187343