Molecule SMILES: CC1C2NCC(=O)OC12
Rotational constants A, B, C (GHz): 2.93268, 1.42257, 1.22218
Dipole moment mu (Debye): 4.5691
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1074.8371
Zero-point vibrational energy (Hartree): 0.148765
Internal energy at 0 K (Hartree): -439.095475
Internal energy at 298.15 K (Hartree): -439.087404
Enthalpy at 298.15 K (Hartree): -439.08646
Free energy at 298.15 K (Hartree): -439.128257
Heat capacity at 298.15 K (cal/mol K): 30.691
Atomization energy at 0 K (kcal/mol): -1756.6279868031
Atomization energy at 298.15 K (kcal/mol): -1767.56107611
Atomization enthalpy at 298.15 K (kcal/mol): -1777.636988123
Atomization free energy at 298.15 K (kcal/mol): -1634.0654389591