Molecule SMILES: NC(=O)C12CC1OCC2
Rotational constants A, B, C (GHz): 3.22117, 1.34336, 1.09751
Dipole moment mu (Debye): 4.0209
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1114.9632
Zero-point vibrational energy (Hartree): 0.149007
Internal energy at 0 K (Hartree): -439.110001
Internal energy at 298.15 K (Hartree): -439.101835
Enthalpy at 298.15 K (Hartree): -439.100891
Free energy at 298.15 K (Hartree): -439.142745
Heat capacity at 298.15 K (cal/mol K): 31.53
Atomization energy at 0 K (kcal/mol): -1765.7431825371
Atomization energy at 298.15 K (kcal/mol): -1776.616658489
Atomization enthalpy at 298.15 K (kcal/mol): -1786.692570502
Atomization free energy at 298.15 K (kcal/mol): -1643.156789351