Molecule SMILES: C1CC1C2=CNC(=O)C2
Rotational constants A, B, C (GHz): 4.26441, 0.97382, 0.8503
Dipole moment mu (Debye): 3.5055
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1351.3841
Zero-point vibrational energy (Hartree): 0.148507
Internal energy at 0 K (Hartree): -401.985033
Internal energy at 298.15 K (Hartree): -401.976818
Enthalpy at 298.15 K (Hartree): -401.975873
Free energy at 298.15 K (Hartree): -402.018355
Heat capacity at 298.15 K (cal/mol K): 31.258
Atomization energy at 0 K (kcal/mol): -1824.000490588
Atomization energy at 298.15 K (kcal/mol): -1834.843846108
Atomization enthalpy at 298.15 K (kcal/mol): -1844.919130612
Atomization free energy at 298.15 K (kcal/mol): -1702.032821276