Molecule SMILES: N=CN1CC11COC1=O
Rotational constants A, B, C (GHz): 3.13823, 1.31535, 1.07607
Dipole moment mu (Debye): 2.8316
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1102.6212
Zero-point vibrational energy (Hartree): 0.112633
Internal energy at 0 K (Hartree): -453.931389
Internal energy at 298.15 K (Hartree): -453.923501
Enthalpy at 298.15 K (Hartree): -453.922557
Free energy at 298.15 K (Hartree): -453.964318
Heat capacity at 298.15 K (cal/mol K): 28.505
Atomization energy at 0 K (kcal/mol): -1505.400993599
Atomization energy at 298.15 K (kcal/mol): -1513.782631312
Atomization enthalpy at 298.15 K (kcal/mol): -1522.07955531
Atomization free energy at 298.15 K (kcal/mol): -1402.679025317