Molecule SMILES: CC(=NO)C1C2CCC12
Rotational constants A, B, C (GHz): 2.93285, 1.20484, 1.05684
Dipole moment mu (Debye): 0.6135
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1225.8697
Zero-point vibrational energy (Hartree): 0.170004
Internal energy at 0 K (Hartree): -403.079864
Internal energy at 298.15 K (Hartree): -403.070724
Enthalpy at 298.15 K (Hartree): -403.06978
Free energy at 298.15 K (Hartree): -403.114571
Heat capacity at 298.15 K (cal/mol K): 34.09
Atomization energy at 0 K (kcal/mol): -1883.165176653
Atomization energy at 298.15 K (kcal/mol): -1895.205191836
Atomization enthalpy at 298.15 K (kcal/mol): -1906.467095859
Atomization free energy at 298.15 K (kcal/mol): -1748.695645534