Molecule SMILES: NC(=O)C12CC(C1)OC2
Rotational constants A, B, C (GHz): 3.34264, 1.32398, 1.18904
Dipole moment mu (Debye): 3.8684
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1075.4988
Zero-point vibrational energy (Hartree): 0.148969
Internal energy at 0 K (Hartree): -439.094603
Internal energy at 298.15 K (Hartree): -439.086525
Enthalpy at 298.15 K (Hartree): -439.085581
Free energy at 298.15 K (Hartree): -439.128019
Heat capacity at 298.15 K (cal/mol K): 30.945
Atomization energy at 0 K (kcal/mol): -1756.0807989551
Atomization energy at 298.15 K (kcal/mol): -1767.009495699
Atomization enthalpy at 298.15 K (kcal/mol): -1777.085407712
Atomization free energy at 298.15 K (kcal/mol): -1633.916091817