Molecule SMILES: OCC(=O)N1C2CC1C2
Rotational constants A, B, C (GHz): 4.11932, 1.05318, 0.97353
Dipole moment mu (Debye): 4.626
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1245.0674
Zero-point vibrational energy (Hartree): 0.147572
Internal energy at 0 K (Hartree): -439.034609
Internal energy at 298.15 K (Hartree): -439.026465
Enthalpy at 298.15 K (Hartree): -439.025521
Free energy at 298.15 K (Hartree): -439.068005
Heat capacity at 298.15 K (cal/mol K): 30.541
Atomization energy at 0 K (kcal/mol): -1718.434024009
Atomization energy at 298.15 K (kcal/mol): -1729.321305159
Atomization enthalpy at 298.15 K (kcal/mol): -1739.397217172
Atomization free energy at 298.15 K (kcal/mol): -1596.256766691