Molecule SMILES: NC12C3CC1C3OC2=O
Rotational constants A, B, C (GHz): 2.9409, 1.95041, 1.3718
Dipole moment mu (Debye): 3.0977
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 913.8103
Zero-point vibrational energy (Hartree): 0.126405
Internal energy at 0 K (Hartree): -437.87237
Internal energy at 298.15 K (Hartree): -437.865394
Enthalpy at 298.15 K (Hartree): -437.86445
Free energy at 298.15 K (Hartree): -437.903751
Heat capacity at 298.15 K (cal/mol K): 27.566
Atomization energy at 0 K (kcal/mol): -1616.970211272
Atomization energy at 298.15 K (kcal/mol): -1626.813317446
Atomization enthalpy at 298.15 K (kcal/mol): -1635.703237449
Atomization free energy at 298.15 K (kcal/mol): -1506.899485091