Molecule SMILES: CC1CC2C1C2C(N)=O
Rotational constants A, B, C (GHz): 3.55783, 1.09315, 1.01793
Dipole moment mu (Debye): 3.2337
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1266.4419
Zero-point vibrational energy (Hartree): 0.171137
Internal energy at 0 K (Hartree): -403.158493
Internal energy at 298.15 K (Hartree): -403.149403
Enthalpy at 298.15 K (Hartree): -403.148459
Free energy at 298.15 K (Hartree): -403.192635
Heat capacity at 298.15 K (cal/mol K): 34.386
Atomization energy at 0 K (kcal/mol): -1932.5055818141
Atomization energy at 298.15 K (kcal/mol): -1944.5769724471
Atomization enthalpy at 298.15 K (kcal/mol): -1955.83887647
Atomization free energy at 298.15 K (kcal/mol): -1797.6815081101