Molecule SMILES: CC1N2CC3C2C13CO
Rotational constants A, B, C (GHz): 2.5997, 1.54872, 1.23592
Dipole moment mu (Debye): 2.4305
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1090.1115
Zero-point vibrational energy (Hartree): 0.17099
Internal energy at 0 K (Hartree): -403.064469
Internal energy at 298.15 K (Hartree): -403.055928
Enthalpy at 298.15 K (Hartree): -403.054984
Free energy at 298.15 K (Hartree): -403.097625
Heat capacity at 298.15 K (cal/mol K): 32.786
Atomization energy at 0 K (kcal/mol): -1873.504675598
Atomization energy at 298.15 K (kcal/mol): -1885.9205686721
Atomization enthalpy at 298.15 K (kcal/mol): -1897.182472695
Atomization free energy at 298.15 K (kcal/mol): -1738.06187802