Molecule SMILES: COC(=O)C(C)C1CN1
Rotational constants A, B, C (GHz): 2.50571, 1.13427, 0.89008
Dipole moment mu (Debye): 2.5122
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1371.8266
Zero-point vibrational energy (Hartree): 0.169574
Internal energy at 0 K (Hartree): -440.291446
Internal energy at 298.15 K (Hartree): -440.281277
Enthalpy at 298.15 K (Hartree): -440.280332
Free energy at 298.15 K (Hartree): -440.327872
Heat capacity at 298.15 K (cal/mol K): 35.385
Atomization energy at 0 K (kcal/mol): -1879.2589331281
Atomization energy at 298.15 K (kcal/mol): -1890.652614041
Atomization enthalpy at 298.15 K (kcal/mol): -1901.913890555
Atomization free energy at 298.15 K (kcal/mol): -1745.612066308