Molecule SMILES: CC12CCC(C1)N=CO2
Rotational constants A, B, C (GHz): 2.58943, 1.88762, 1.50055
Dipole moment mu (Debye): 2.2904
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 970.0442
Zero-point vibrational energy (Hartree): 0.174005
Internal energy at 0 K (Hartree): -403.18798
Internal energy at 298.15 K (Hartree): -403.180571
Enthalpy at 298.15 K (Hartree): -403.179627
Free energy at 298.15 K (Hartree): -403.21932
Heat capacity at 298.15 K (cal/mol K): 30.464
Atomization energy at 0 K (kcal/mol): -1951.008939697
Atomization energy at 298.15 K (kcal/mol): -1964.1351729591
Atomization enthalpy at 298.15 K (kcal/mol): -1975.397076982
Atomization free energy at 298.15 K (kcal/mol): -1814.4265857751