Molecule SMILES: CC1N2C3CC3C12CO
Rotational constants A, B, C (GHz): 2.62892, 1.50258, 1.17642
Dipole moment mu (Debye): 2.4272
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1121.489
Zero-point vibrational energy (Hartree): 0.171019
Internal energy at 0 K (Hartree): -403.048187
Internal energy at 298.15 K (Hartree): -403.039726
Enthalpy at 298.15 K (Hartree): -403.038781
Free energy at 298.15 K (Hartree): -403.080934
Heat capacity at 298.15 K (cal/mol K): 33.301
Atomization energy at 0 K (kcal/mol): -1863.28757406
Atomization energy at 298.15 K (kcal/mol): -1875.753667854
Atomization enthalpy at 298.15 K (kcal/mol): -1887.014944368
Atomization free energy at 298.15 K (kcal/mol): -1727.5881253011