Molecule SMILES: CC1CC(N)=CC1=O
Rotational constants A, B, C (GHz): 3.52051, 1.69155, 1.21154
Dipole moment mu (Debye): 5.8174
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 990.7447
Zero-point vibrational energy (Hartree): 0.142953
Internal energy at 0 K (Hartree): -363.919276
Internal energy at 298.15 K (Hartree): -363.911268
Enthalpy at 298.15 K (Hartree): -363.910323
Free energy at 298.15 K (Hartree): -363.95161
Heat capacity at 298.15 K (cal/mol K): 30.179
Atomization energy at 0 K (kcal/mol): -1686.5854322231
Atomization energy at 298.15 K (kcal/mol): -1696.6695018531
Atomization enthalpy at 298.15 K (kcal/mol): -1706.152417861
Atomization free energy at 298.15 K (kcal/mol): -1573.1249024241