Molecule SMILES: CC1CCC(=NO)C1O
Rotational constants A, B, C (GHz): 3.24566, 1.1065, 0.92798
Dipole moment mu (Debye): 0.83
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1305.6544
Zero-point vibrational energy (Hartree): 0.17035
Internal energy at 0 K (Hartree): -440.26358
Internal energy at 298.15 K (Hartree): -440.254218
Enthalpy at 298.15 K (Hartree): -440.253274
Free energy at 298.15 K (Hartree): -440.29756
Heat capacity at 298.15 K (cal/mol K): 35.449
Atomization energy at 0 K (kcal/mol): -1861.772767334
Atomization energy at 298.15 K (kcal/mol): -1873.67284801
Atomization enthalpy at 298.15 K (kcal/mol): -1884.934752033
Atomization free energy at 298.15 K (kcal/mol): -1726.5910135