Molecule SMILES: CN1CC=CC(O)C1=O
Rotational constants A, B, C (GHz): 2.31732, 1.76222, 1.03824
Dipole moment mu (Debye): 4.0991
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1130.5447
Zero-point vibrational energy (Hartree): 0.148323
Internal energy at 0 K (Hartree): -439.125109
Internal energy at 298.15 K (Hartree): -439.116524
Enthalpy at 298.15 K (Hartree): -439.115579
Free energy at 298.15 K (Hartree): -439.158556
Heat capacity at 298.15 K (cal/mol K): 31.891
Atomization energy at 0 K (kcal/mol): -1775.2235885091
Atomization energy at 298.15 K (kcal/mol): -1785.8341381901
Atomization enthalpy at 298.15 K (kcal/mol): -1795.909422694
Atomization free energy at 298.15 K (kcal/mol): -1653.07833415