Molecule SMILES: O=C1NC2CC(C2)C1=O
Rotational constants A, B, C (GHz): 2.68683, 1.82212, 1.30461
Dipole moment mu (Debye): 6.1004
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 961.6625
Zero-point vibrational energy (Hartree): 0.126434
Internal energy at 0 K (Hartree): -437.920422
Internal energy at 298.15 K (Hartree): -437.913286
Enthalpy at 298.15 K (Hartree): -437.912342
Free energy at 298.15 K (Hartree): -437.952076
Heat capacity at 298.15 K (cal/mol K): 28.005
Atomization energy at 0 K (kcal/mol): -1647.12327374
Atomization energy at 298.15 K (kcal/mol): -1656.8659784741
Atomization enthalpy at 298.15 K (kcal/mol): -1665.755898477
Atomization free energy at 298.15 K (kcal/mol): -1537.223857516