Molecule SMILES: CC1C2C3CN2C13CO
Rotational constants A, B, C (GHz): 2.55158, 1.62363, 1.18285
Dipole moment mu (Debye): 1.5896
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1102.8642
Zero-point vibrational energy (Hartree): 0.170988
Internal energy at 0 K (Hartree): -403.046223
Internal energy at 298.15 K (Hartree): -403.037874
Enthalpy at 298.15 K (Hartree): -403.03693
Free energy at 298.15 K (Hartree): -403.079235
Heat capacity at 298.15 K (cal/mol K): 32.414
Atomization energy at 0 K (kcal/mol): -1862.055146384
Atomization energy at 298.15 K (kcal/mol): -1874.591521186
Atomization enthalpy at 298.15 K (kcal/mol): -1885.853425209
Atomization free energy at 298.15 K (kcal/mol): -1726.52198751