Molecule SMILES: NC(=O)N1C2CC2C1=O
Rotational constants A, B, C (GHz): 2.68636, 1.6699, 1.12255
Dipole moment mu (Debye): 1.8978
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1035.3559
Zero-point vibrational energy (Hartree): 0.113195
Internal energy at 0 K (Hartree): -453.982728
Internal energy at 298.15 K (Hartree): -453.974822
Enthalpy at 298.15 K (Hartree): -453.973877
Free energy at 298.15 K (Hartree): -454.015487
Heat capacity at 298.15 K (cal/mol K): 29.417
Atomization energy at 0 K (kcal/mol): -1537.61667815
Atomization energy at 298.15 K (kcal/mol): -1545.9870207011
Atomization enthalpy at 298.15 K (kcal/mol): -1554.28331719
Atomization free energy at 298.15 K (kcal/mol): -1434.788033338