Molecule SMILES: CN=c1[nH]cco1
Rotational constants A, B, C (GHz): 7.59148, 2.1449, 1.68999
Dipole moment mu (Debye): 3.1203
Isotropic polarizability alpha (Bohr^3): 57.57
HOMO energy (Hartree): -0.1875
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 711.5285
Zero-point vibrational energy (Hartree): 0.101895
Internal energy at 0 K (Hartree): -340.64862
Internal energy at 298.15 K (Hartree): -340.641626
Enthalpy at 298.15 K (Hartree): -340.640682
Free energy at 298.15 K (Hartree): -340.680619
Heat capacity at 298.15 K (cal/mol K): 23.906
Atomization energy at 0 K (kcal/mol): -1272.332855837
Atomization energy at 298.15 K (kcal/mol): -1279.497753599
Atomization enthalpy at 298.15 K (kcal/mol): -1286.609940605
Atomization free energy at 298.15 K (kcal/mol): -1187.537564667