Molecule SMILES: O=CC1CCC(=O)CN1
Rotational constants A, B, C (GHz): 3.59578, 1.05226, 0.90771
Dipole moment mu (Debye): 3.0763
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1270.4886
Zero-point vibrational energy (Hartree): 0.147866
Internal energy at 0 K (Hartree): -439.112037
Internal energy at 298.15 K (Hartree): -439.103561
Enthalpy at 298.15 K (Hartree): -439.102617
Free energy at 298.15 K (Hartree): -439.145691
Heat capacity at 298.15 K (cal/mol K): 31.275
Atomization energy at 0 K (kcal/mol): -1767.0207908611
Atomization energy at 298.15 K (kcal/mol): -1777.699739023
Atomization enthalpy at 298.15 K (kcal/mol): -1787.775651036
Atomization free energy at 298.15 K (kcal/mol): -1645.005430865