Molecule SMILES: CC1CC(=O)CC1=NO
Rotational constants A, B, C (GHz): 2.36468, 1.31531, 0.94661
Dipole moment mu (Debye): 2.2933
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1243.7681
Zero-point vibrational energy (Hartree): 0.145987
Internal energy at 0 K (Hartree): -439.083596
Internal energy at 298.15 K (Hartree): -439.074653
Enthalpy at 298.15 K (Hartree): -439.073709
Free energy at 298.15 K (Hartree): -439.117668
Heat capacity at 298.15 K (cal/mol K): 33.343
Atomization energy at 0 K (kcal/mol): -1749.1738073921
Atomization energy at 298.15 K (kcal/mol): -1759.5597088511
Atomization enthalpy at 298.15 K (kcal/mol): -1769.6356208641
Atomization free energy at 298.15 K (kcal/mol): -1627.420746158