Molecule SMILES: CN1CC1C(=O)C=O
Rotational constants A, B, C (GHz): 3.82628, 1.40715, 1.25222
Dipole moment mu (Debye): 1.1789
Isotropic polarizability alpha (Bohr^3): 65.48
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.1005
HOMO-LUMO gap (Hartree): 0.1379
Electronic spatial extent r2 (Bohr^2): 993.0005
Zero-point vibrational energy (Hartree): 0.116669
Internal energy at 0 K (Hartree): -399.779495
Internal energy at 298.15 K (Hartree): -399.77136
Enthalpy at 298.15 K (Hartree): -399.770416
Free energy at 298.15 K (Hartree): -399.812522
Heat capacity at 298.15 K (cal/mol K): 28.474
Atomization energy at 0 K (kcal/mol): -1462.538363845
Atomization energy at 298.15 K (kcal/mol): -1470.7650068351
Atomization enthalpy at 298.15 K (kcal/mol): -1479.062558342
Atomization free energy at 298.15 K (kcal/mol): -1362.627635883