Molecule SMILES: CC1C2CCC1N2C=O
Rotational constants A, B, C (GHz): 2.97103, 1.293, 1.16043
Dipole moment mu (Debye): 4.2438
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1154.3928
Zero-point vibrational energy (Hartree): 0.172538
Internal energy at 0 K (Hartree): -403.1551
Internal energy at 298.15 K (Hartree): -403.146996
Enthalpy at 298.15 K (Hartree): -403.146052
Free energy at 298.15 K (Hartree): -403.187848
Heat capacity at 298.15 K (cal/mol K): 31.418
Atomization energy at 0 K (kcal/mol): -1930.3764437771
Atomization energy at 298.15 K (kcal/mol): -1943.0665582841
Atomization enthalpy at 298.15 K (kcal/mol): -1954.328462307
Atomization free energy at 298.15 K (kcal/mol): -1794.6776225271