Molecule SMILES: CC1C2CC3N2C13CO
Rotational constants A, B, C (GHz): 2.76344, 1.50215, 1.16937
Dipole moment mu (Debye): 2.4605
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1115.563
Zero-point vibrational energy (Hartree): 0.172031
Internal energy at 0 K (Hartree): -403.091576
Internal energy at 298.15 K (Hartree): -403.083382
Enthalpy at 298.15 K (Hartree): -403.082438
Free energy at 298.15 K (Hartree): -403.124113
Heat capacity at 298.15 K (cal/mol K): 32.106
Atomization energy at 0 K (kcal/mol): -1890.514562061
Atomization energy at 298.15 K (kcal/mol): -1903.148200758
Atomization enthalpy at 298.15 K (kcal/mol): -1914.410104781
Atomization free energy at 298.15 K (kcal/mol): -1754.6833364121