Molecule SMILES: CC1NC(=O)C2(C)OC12
Rotational constants A, B, C (GHz): 2.6992, 1.5947, 1.14932
Dipole moment mu (Debye): 3.86
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1094.7527
Zero-point vibrational energy (Hartree): 0.147213
Internal energy at 0 K (Hartree): -439.121176
Internal energy at 298.15 K (Hartree): -439.112555
Enthalpy at 298.15 K (Hartree): -439.111611
Free energy at 298.15 K (Hartree): -439.154131
Heat capacity at 298.15 K (cal/mol K): 32.517
Atomization energy at 0 K (kcal/mol): -1772.755595612
Atomization energy at 298.15 K (kcal/mol): -1783.343554969
Atomization enthalpy at 298.15 K (kcal/mol): -1793.419466982
Atomization free energy at 298.15 K (kcal/mol): -1650.301606825