Molecule SMILES: CC1CC(=NO)C1(C)C
Rotational constants A, B, C (GHz): 2.37209, 1.21495, 0.9912
Dipole moment mu (Debye): 0.9025
Isotropic polarizability alpha (Bohr^3): 86.47
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1323.2804
Zero-point vibrational energy (Hartree): 0.191336
Internal energy at 0 K (Hartree): -404.311174
Internal energy at 298.15 K (Hartree): -404.300807
Enthalpy at 298.15 K (Hartree): -404.299863
Free energy at 298.15 K (Hartree): -404.346034
Heat capacity at 298.15 K (cal/mol K): 38.997
Atomization energy at 0 K (kcal/mol): -2027.971663529
Atomization energy at 298.15 K (kcal/mol): -2041.0188306571
Atomization enthalpy at 298.15 K (kcal/mol): -2053.46672669
Atomization free energy at 298.15 K (kcal/mol): -1880.227179515