Molecule SMILES: O=CC1C2C3C1CN23
Rotational constants A, B, C (GHz): 5.85953, 1.53353, 1.44081
Dipole moment mu (Debye): 2.2299
Isotropic polarizability alpha (Bohr^3): 65.43
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 861.8352
Zero-point vibrational energy (Hartree): 0.119645
Internal energy at 0 K (Hartree): -362.594994
Internal energy at 298.15 K (Hartree): -362.588728
Enthalpy at 298.15 K (Hartree): -362.587784
Free energy at 298.15 K (Hartree): -362.625619
Heat capacity at 298.15 K (cal/mol K): 24.021
Atomization energy at 0 K (kcal/mol): -1483.438178599
Atomization energy at 298.15 K (kcal/mol): -1492.8382634191
Atomization enthalpy at 298.15 K (kcal/mol): -1501.135814926
Atomization free energy at 298.15 K (kcal/mol): -1382.276197691