Molecule SMILES: C1C2CC1N=COCC2
Rotational constants A, B, C (GHz): 2.25234, 2.05745, 1.36076
Dipole moment mu (Debye): 2.1878
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1001.0693
Zero-point vibrational energy (Hartree): 0.174037
Internal energy at 0 K (Hartree): -403.134442
Internal energy at 298.15 K (Hartree): -403.126992
Enthalpy at 298.15 K (Hartree): -403.126048
Free energy at 298.15 K (Hartree): -403.166046
Heat capacity at 298.15 K (cal/mol K): 30.097
Atomization energy at 0 K (kcal/mol): -1917.413362855
Atomization energy at 298.15 K (kcal/mol): -1930.513868248
Atomization enthalpy at 298.15 K (kcal/mol): -1941.775772271
Atomization free energy at 298.15 K (kcal/mol): -1780.996671309