Molecule SMILES: CC12CCN1C(=O)C=C2
Rotational constants A, B, C (GHz): 2.73456, 1.7263, 1.31504
Dipole moment mu (Debye): 4.3463
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1007.6599
Zero-point vibrational energy (Hartree): 0.149073
Internal energy at 0 K (Hartree): -401.978889
Internal energy at 298.15 K (Hartree): -401.971246
Enthalpy at 298.15 K (Hartree): -401.970301
Free energy at 298.15 K (Hartree): -402.010721
Heat capacity at 298.15 K (cal/mol K): 30.031
Atomization energy at 0 K (kcal/mol): -1820.145075292
Atomization energy at 298.15 K (kcal/mol): -1831.3473659601
Atomization enthalpy at 298.15 K (kcal/mol): -1841.422650464
Atomization free energy at 298.15 K (kcal/mol): -1697.24241757