Molecule SMILES: CC1C2N1CCOC2=O
Rotational constants A, B, C (GHz): 2.17875, 1.90844, 1.33578
Dipole moment mu (Debye): 3.3624
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1010.3416
Zero-point vibrational energy (Hartree): 0.148858
Internal energy at 0 K (Hartree): -439.093389
Internal energy at 298.15 K (Hartree): -439.085489
Enthalpy at 298.15 K (Hartree): -439.084545
Free energy at 298.15 K (Hartree): -439.125922
Heat capacity at 298.15 K (cal/mol K): 30.194
Atomization energy at 0 K (kcal/mol): -1755.319003029
Atomization energy at 298.15 K (kcal/mol): -1766.359396375
Atomization enthalpy at 298.15 K (kcal/mol): -1776.435308388
Atomization free energy at 298.15 K (kcal/mol): -1632.600205444