Molecule SMILES: CC1=CN2CC2(C)C1=O
Rotational constants A, B, C (GHz): 2.71985, 1.62758, 1.16629
Dipole moment mu (Debye): 2.4282
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1089.8192
Zero-point vibrational energy (Hartree): 0.146958
Internal energy at 0 K (Hartree): -401.968458
Internal energy at 298.15 K (Hartree): -401.959769
Enthalpy at 298.15 K (Hartree): -401.958825
Free energy at 298.15 K (Hartree): -402.001706
Heat capacity at 298.15 K (cal/mol K): 32.202
Atomization energy at 0 K (kcal/mol): -1813.599528913
Atomization energy at 298.15 K (kcal/mol): -1824.1454451671
Atomization enthalpy at 298.15 K (kcal/mol): -1834.22135718
Atomization free energy at 298.15 K (kcal/mol): -1691.585423935