Molecule SMILES: CN1CC2OC2C1=O
Rotational constants A, B, C (GHz): 3.42883, 2.22483, 1.50992
Dipole moment mu (Debye): 3.9633
Isotropic polarizability alpha (Bohr^3): 61.67
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 823.6678
Zero-point vibrational energy (Hartree): 0.119788
Internal energy at 0 K (Hartree): -399.815773
Internal energy at 298.15 K (Hartree): -399.808742
Enthalpy at 298.15 K (Hartree): -399.807798
Free energy at 298.15 K (Hartree): -399.847062
Heat capacity at 298.15 K (cal/mol K): 25.729
Atomization energy at 0 K (kcal/mol): -1485.303135347
Atomization energy at 298.15 K (kcal/mol): -1494.222548273
Atomization enthalpy at 298.15 K (kcal/mol): -1502.52009978
Atomization free energy at 298.15 K (kcal/mol): -1384.301796743