Molecule SMILES: CC1CCC2N=COC12
Rotational constants A, B, C (GHz): 2.56872, 1.79926, 1.27524
Dipole moment mu (Debye): 1.7149
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1040.1122
Zero-point vibrational energy (Hartree): 0.17415
Internal energy at 0 K (Hartree): -403.190771
Internal energy at 298.15 K (Hartree): -403.183145
Enthalpy at 298.15 K (Hartree): -403.182201
Free energy at 298.15 K (Hartree): -403.222876
Heat capacity at 298.15 K (cal/mol K): 30.097
Atomization energy at 0 K (kcal/mol): -1952.760317316
Atomization energy at 298.15 K (kcal/mol): -1965.7503811251
Atomization enthalpy at 298.15 K (kcal/mol): -1977.012285148
Atomization free energy at 298.15 K (kcal/mol): -1816.6580077791