Molecule SMILES: CC1(CN=CO1)C(N)=O
Rotational constants A, B, C (GHz): 2.62977, 1.43851, 1.33616
Dipole moment mu (Debye): 3.1438
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1035.7291
Zero-point vibrational energy (Hartree): 0.136181
Internal energy at 0 K (Hartree): -455.200199
Internal energy at 298.15 K (Hartree): -455.191487
Enthalpy at 298.15 K (Hartree): -455.190543
Free energy at 298.15 K (Hartree): -455.23401
Heat capacity at 298.15 K (cal/mol K): 32.128
Atomization energy at 0 K (kcal/mol): -1673.7390679751
Atomization energy at 298.15 K (kcal/mol): -1683.38074376
Atomization enthalpy at 298.15 K (kcal/mol): -1692.863659768
Atomization free energy at 298.15 K (kcal/mol): -1558.199600859