Molecule SMILES: CC1(OCC=C1)C(N)=O
Rotational constants A, B, C (GHz): 2.62534, 1.42865, 1.30345
Dipole moment mu (Debye): 2.9728
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1068.3684
Zero-point vibrational energy (Hartree): 0.14688
Internal energy at 0 K (Hartree): -439.129846
Internal energy at 298.15 K (Hartree): -439.120877
Enthalpy at 298.15 K (Hartree): -439.119933
Free energy at 298.15 K (Hartree): -439.163646
Heat capacity at 298.15 K (cal/mol K): 33.518
Atomization energy at 0 K (kcal/mol): -1778.1960986421
Atomization energy at 298.15 K (kcal/mol): -1788.5656848671
Atomization enthalpy at 298.15 K (kcal/mol): -1798.64159688
Atomization free energy at 298.15 K (kcal/mol): -1656.2723549601