Molecule SMILES: CN=C1CC(O1)C=O
Rotational constants A, B, C (GHz): 4.6391, 1.29693, 1.13908
Dipole moment mu (Debye): 3.02
Isotropic polarizability alpha (Bohr^3): 65.55
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1052.2451
Zero-point vibrational energy (Hartree): 0.116877
Internal energy at 0 K (Hartree): -399.795399
Internal energy at 298.15 K (Hartree): -399.787203
Enthalpy at 298.15 K (Hartree): -399.786259
Free energy at 298.15 K (Hartree): -399.829079
Heat capacity at 298.15 K (cal/mol K): 27.754
Atomization energy at 0 K (kcal/mol): -1472.518266981
Atomization energy at 298.15 K (kcal/mol): -1480.706631922
Atomization enthalpy at 298.15 K (kcal/mol): -1489.004183429
Atomization free energy at 298.15 K (kcal/mol): -1373.017302396