Molecule SMILES: CN=C(C=O)NC1CC1
Rotational constants A, B, C (GHz): 3.48923, 0.91524, 0.76097
Dipole moment mu (Debye): 2.781
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0665
HOMO-LUMO gap (Hartree): 0.1609
Electronic spatial extent r2 (Bohr^2): 1505.1526
Zero-point vibrational energy (Hartree): 0.156933
Internal energy at 0 K (Hartree): -419.190159
Internal energy at 298.15 K (Hartree): -419.180206
Enthalpy at 298.15 K (Hartree): -419.179262
Free energy at 298.15 K (Hartree): -419.226043
Heat capacity at 298.15 K (cal/mol K): 35.086
Atomization energy at 0 K (kcal/mol): -1803.772110464
Atomization energy at 298.15 K (kcal/mol): -1814.412780577
Atomization enthalpy at 298.15 K (kcal/mol): -1825.081688595
Atomization free energy at 298.15 K (kcal/mol): -1676.418531405