Molecule SMILES: N=C1CC2C(CC2=O)O1
Rotational constants A, B, C (GHz): 3.20277, 1.37814, 1.17991
Dipole moment mu (Debye): 3.4438
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1052.3145
Zero-point vibrational energy (Hartree): 0.124907
Internal energy at 0 K (Hartree): -437.914118
Internal energy at 298.15 K (Hartree): -437.90673
Enthalpy at 298.15 K (Hartree): -437.905786
Free energy at 298.15 K (Hartree): -437.946772
Heat capacity at 298.15 K (cal/mol K): 28.092
Atomization energy at 0 K (kcal/mol): -1643.167457004
Atomization energy at 298.15 K (kcal/mol): -1652.7520294701
Atomization enthalpy at 298.15 K (kcal/mol): -1661.641949473
Atomization free energy at 298.15 K (kcal/mol): -1533.8955497801