Molecule SMILES: CCC12CC(=NO)C1O2
Rotational constants A, B, C (GHz): 4.35085, 0.9115, 0.82504
Dipole moment mu (Debye): 1.9887
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1414.1398
Zero-point vibrational energy (Hartree): 0.145324
Internal energy at 0 K (Hartree): -439.0065
Internal energy at 298.15 K (Hartree): -438.997511
Enthalpy at 298.15 K (Hartree): -438.996567
Free energy at 298.15 K (Hartree): -439.040497
Heat capacity at 298.15 K (cal/mol K): 33.422
Atomization energy at 0 K (kcal/mol): -1700.7953735281
Atomization energy at 298.15 K (kcal/mol): -1711.152409573
Atomization enthalpy at 298.15 K (kcal/mol): -1721.2283215861
Atomization free energy at 298.15 K (kcal/mol): -1578.9952491191