Molecule SMILES: CC1C2CCC1N=CO2
Rotational constants A, B, C (GHz): 2.5343, 1.7073, 1.64149
Dipole moment mu (Debye): 2.1993
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 970.1847
Zero-point vibrational energy (Hartree): 0.174602
Internal energy at 0 K (Hartree): -403.181102
Internal energy at 298.15 K (Hartree): -403.173691
Enthalpy at 298.15 K (Hartree): -403.172747
Free energy at 298.15 K (Hartree): -403.212565
Heat capacity at 298.15 K (cal/mol K): 29.977
Atomization energy at 0 K (kcal/mol): -1946.6929327951
Atomization energy at 298.15 K (kcal/mol): -1959.8179110391
Atomization enthalpy at 298.15 K (kcal/mol): -1971.079815062
Atomization free energy at 298.15 K (kcal/mol): -1810.1877624801