Molecule SMILES: O=CC1CN1
Rotational constants A, B, C (GHz): 12.11336, 4.15999, 3.92501
Dipole moment mu (Debye): 2.03
Isotropic polarizability alpha (Bohr^3): 40.19
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 363.3567
Zero-point vibrational energy (Hartree): 0.079887
Internal energy at 0 K (Hartree): -247.184334
Internal energy at 298.15 K (Hartree): -247.179519
Enthalpy at 298.15 K (Hartree): -247.178575
Free energy at 298.15 K (Hartree): -247.211988
Heat capacity at 298.15 K (cal/mol K): 16.144
Atomization energy at 0 K (kcal/mol): -937.632105417
Atomization energy at 298.15 K (kcal/mol): -943.498059549
Atomization enthalpy at 298.15 K (kcal/mol): -948.832513558
Atomization free energy at 298.15 K (kcal/mol): -875.358112257