Molecule SMILES: CCC1C2NC(=O)C12O
Rotational constants A, B, C (GHz): 2.47769, 1.27377, 1.08976
Dipole moment mu (Debye): 3.055
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1199.2036
Zero-point vibrational energy (Hartree): 0.146665
Internal energy at 0 K (Hartree): -439.073875
Internal energy at 298.15 K (Hartree): -439.064986
Enthalpy at 298.15 K (Hartree): -439.064041
Free energy at 298.15 K (Hartree): -439.107576
Heat capacity at 298.15 K (cal/mol K): 33.244
Atomization energy at 0 K (kcal/mol): -1743.073792403
Atomization energy at 298.15 K (kcal/mol): -1753.493579348
Atomization enthalpy at 298.15 K (kcal/mol): -1763.568863852
Atomization free energy at 298.15 K (kcal/mol): -1621.08792533