Molecule SMILES: CC1C2C3CN1C23CO
Rotational constants A, B, C (GHz): 3.56344, 1.20585, 1.17604
Dipole moment mu (Debye): 2.0667
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1157.1233
Zero-point vibrational energy (Hartree): 0.171502
Internal energy at 0 K (Hartree): -403.070058
Internal energy at 298.15 K (Hartree): -403.061639
Enthalpy at 298.15 K (Hartree): -403.060695
Free energy at 298.15 K (Hartree): -403.103176
Heat capacity at 298.15 K (cal/mol K): 32.488
Atomization energy at 0 K (kcal/mol): -1877.0118233991
Atomization energy at 298.15 K (kcal/mol): -1889.5042725711
Atomization enthalpy at 298.15 K (kcal/mol): -1900.766176594
Atomization free energy at 298.15 K (kcal/mol): -1741.5451804791