Molecule SMILES: CC1CC11CCC1=NO
Rotational constants A, B, C (GHz): 3.03586, 1.07585, 0.92494
Dipole moment mu (Debye): 1.0017
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1343.6264
Zero-point vibrational energy (Hartree): 0.169318
Internal energy at 0 K (Hartree): -403.089853
Internal energy at 298.15 K (Hartree): -403.080477
Enthalpy at 298.15 K (Hartree): -403.079533
Free energy at 298.15 K (Hartree): -403.124137
Heat capacity at 298.15 K (cal/mol K): 35.139
Atomization energy at 0 K (kcal/mol): -1889.4333640541
Atomization energy at 298.15 K (kcal/mol): -1901.3252871131
Atomization enthalpy at 298.15 K (kcal/mol): -1912.587191136
Atomization free energy at 298.15 K (kcal/mol): -1754.6983966281