Molecule SMILES: OC1CC(O)(C1)C1CN1
Rotational constants A, B, C (GHz): 3.92722, 1.04438, 1.01975
Dipole moment mu (Debye): 3.6658
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1246.6971
Zero-point vibrational energy (Hartree): 0.171132
Internal energy at 0 K (Hartree): -440.239774
Internal energy at 298.15 K (Hartree): -440.231127
Enthalpy at 298.15 K (Hartree): -440.230183
Free energy at 298.15 K (Hartree): -440.272862
Heat capacity at 298.15 K (cal/mol K): 34.12
Atomization energy at 0 K (kcal/mol): -1846.8342880801
Atomization energy at 298.15 K (kcal/mol): -1859.183037691
Atomization enthalpy at 298.15 K (kcal/mol): -1870.444941714
Atomization free energy at 298.15 K (kcal/mol): -1711.092796218