Molecule SMILES: CCC1C2CC2C1=NO
Rotational constants A, B, C (GHz): 2.12235, 1.5518, 0.99213
Dipole moment mu (Debye): 1.1172
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1235.0555
Zero-point vibrational energy (Hartree): 0.170139
Internal energy at 0 K (Hartree): -403.080616
Internal energy at 298.15 K (Hartree): -403.071548
Enthalpy at 298.15 K (Hartree): -403.070604
Free energy at 298.15 K (Hartree): -403.114472
Heat capacity at 298.15 K (cal/mol K): 34.459
Atomization energy at 0 K (kcal/mol): -1883.6370634211
Atomization energy at 298.15 K (kcal/mol): -1895.7222592521
Atomization enthalpy at 298.15 K (kcal/mol): -1906.984163275
Atomization free energy at 298.15 K (kcal/mol): -1748.6335221431