Molecule SMILES: C1CC(=O)CCC1=NO
Rotational constants A, B, C (GHz): 3.71586, 1.04852, 0.87479
Dipole moment mu (Debye): 2.2626
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1290.9323
Zero-point vibrational energy (Hartree): 0.148099
Internal energy at 0 K (Hartree): -439.084166
Internal energy at 298.15 K (Hartree): -439.075748
Enthalpy at 298.15 K (Hartree): -439.074803
Free energy at 298.15 K (Hartree): -439.117577
Heat capacity at 298.15 K (cal/mol K): 31.853
Atomization energy at 0 K (kcal/mol): -1749.531487522
Atomization energy at 298.15 K (kcal/mol): -1760.246831206
Atomization enthalpy at 298.15 K (kcal/mol): -1770.32211571
Atomization free energy at 298.15 K (kcal/mol): -1627.363642839