Molecule SMILES: CN1CC(C1)(CO)O
Rotational constants A, B, C (GHz): 4.3665, 1.25487, 1.19351
Dipole moment mu (Debye): 2.0888
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1087.4892
Zero-point vibrational energy (Hartree): 0.164365
Internal energy at 0 K (Hartree): -402.164617
Internal energy at 298.15 K (Hartree): -402.155924
Enthalpy at 298.15 K (Hartree): -402.15498
Free energy at 298.15 K (Hartree): -402.197573
Heat capacity at 298.15 K (cal/mol K): 32.591
Atomization energy at 0 K (kcal/mol): -1703.5206451151
Atomization energy at 298.15 K (kcal/mol): -1714.9513490591
Atomization enthalpy at 298.15 K (kcal/mol): -1725.620884586
Atomization free energy at 298.15 K (kcal/mol): -1576.82344047