Molecule SMILES: CC1NC11C(O)CC1O
Rotational constants A, B, C (GHz): 1.98294, 1.60207, 1.11931
Dipole moment mu (Debye): 0.4353
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1169.9179
Zero-point vibrational energy (Hartree): 0.169771
Internal energy at 0 K (Hartree): -440.242926
Internal energy at 298.15 K (Hartree): -440.233448
Enthalpy at 298.15 K (Hartree): -440.232503
Free energy at 298.15 K (Hartree): -440.276963
Heat capacity at 298.15 K (cal/mol K): 35.822
Atomization energy at 0 K (kcal/mol): -1848.8121964481
Atomization energy at 298.15 K (kcal/mol): -1860.63948608
Atomization enthalpy at 298.15 K (kcal/mol): -1871.900762594
Atomization free energy at 298.15 K (kcal/mol): -1713.666210627