Molecule SMILES: CC1(CO)N2CC2C1=O
Rotational constants A, B, C (GHz): 2.58487, 1.55383, 1.26492
Dipole moment mu (Debye): 2.8851
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1049.5426
Zero-point vibrational energy (Hartree): 0.146718
Internal energy at 0 K (Hartree): -439.053827
Internal energy at 298.15 K (Hartree): -439.04527
Enthalpy at 298.15 K (Hartree): -439.044326
Free energy at 298.15 K (Hartree): -439.086609
Heat capacity at 298.15 K (cal/mol K): 32.613
Atomization energy at 0 K (kcal/mol): -1730.4934919711
Atomization energy at 298.15 K (kcal/mol): -1741.121611904
Atomization enthalpy at 298.15 K (kcal/mol): -1751.197523917
Atomization free energy at 298.15 K (kcal/mol): -1607.9309441271