Molecule SMILES: CC(C)N1C=CCC1=O
Rotational constants A, B, C (GHz): 2.56876, 1.31703, 1.0826
Dipole moment mu (Debye): 3.0754
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1221.7239
Zero-point vibrational energy (Hartree): 0.170472
Internal energy at 0 K (Hartree): -403.205346
Internal energy at 298.15 K (Hartree): -403.19616
Enthalpy at 298.15 K (Hartree): -403.195216
Free energy at 298.15 K (Hartree): -403.239604
Heat capacity at 298.15 K (cal/mol K): 34.318
Atomization energy at 0 K (kcal/mol): -1961.9062609911
Atomization energy at 298.15 K (kcal/mol): -1973.9174107601
Atomization enthalpy at 298.15 K (kcal/mol): -1985.179314783
Atomization free energy at 298.15 K (kcal/mol): -1827.154978331