Molecule SMILES: NC1C2CC2OC1=O
Rotational constants A, B, C (GHz): 3.13103, 2.39014, 1.57736
Dipole moment mu (Debye): 3.2703
Isotropic polarizability alpha (Bohr^3): 59.71
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 799.2582
Zero-point vibrational energy (Hartree): 0.120694
Internal energy at 0 K (Hartree): -399.81599
Internal energy at 298.15 K (Hartree): -399.809215
Enthalpy at 298.15 K (Hartree): -399.808271
Free energy at 298.15 K (Hartree): -399.846894
Heat capacity at 298.15 K (cal/mol K): 25.999
Atomization energy at 0 K (kcal/mol): -1485.4393048
Atomization energy at 298.15 K (kcal/mol): -1494.51936003
Atomization enthalpy at 298.15 K (kcal/mol): -1502.816911537
Atomization free energy at 298.15 K (kcal/mol): -1384.196375231