Molecule SMILES: CN1C2C3CC1C23CO
Rotational constants A, B, C (GHz): 3.03666, 1.33012, 1.14532
Dipole moment mu (Debye): 1.931
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1153.577
Zero-point vibrational energy (Hartree): 0.171156
Internal energy at 0 K (Hartree): -403.069543
Internal energy at 298.15 K (Hartree): -403.061077
Enthalpy at 298.15 K (Hartree): -403.060133
Free energy at 298.15 K (Hartree): -403.102608
Heat capacity at 298.15 K (cal/mol K): 32.611
Atomization energy at 0 K (kcal/mol): -1876.688656264
Atomization energy at 298.15 K (kcal/mol): -1889.1516125131
Atomization enthalpy at 298.15 K (kcal/mol): -1900.413516536
Atomization free energy at 298.15 K (kcal/mol): -1741.188755367