Molecule SMILES: CCC(=NO)C(C)(C)C
Rotational constants A, B, C (GHz): 1.77919, 1.46771, 1.04515
Dipole moment mu (Debye): 0.3613
Isotropic polarizability alpha (Bohr^3): 87.83
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1326.5023
Zero-point vibrational energy (Hartree): 0.214226
Internal energy at 0 K (Hartree): -405.518469
Internal energy at 298.15 K (Hartree): -405.507274
Enthalpy at 298.15 K (Hartree): -405.50633
Free energy at 298.15 K (Hartree): -405.553816
Heat capacity at 298.15 K (cal/mol K): 42.45
Atomization energy at 0 K (kcal/mol): -2157.70852177
Atomization energy at 298.15 K (kcal/mol): -2172.013216934
Atomization enthalpy at 298.15 K (kcal/mol): -2185.647104977
Atomization free energy at 298.15 K (kcal/mol): -1996.898672867