Molecule SMILES: CC(O)CC1CC(=N)O1
Rotational constants A, B, C (GHz): 4.10935, 0.76599, 0.75456
Dipole moment mu (Debye): 3.6248
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1592.4619
Zero-point vibrational energy (Hartree): 0.169612
Internal energy at 0 K (Hartree): -440.290707
Internal energy at 298.15 K (Hartree): -440.281153
Enthalpy at 298.15 K (Hartree): -440.280209
Free energy at 298.15 K (Hartree): -440.32579
Heat capacity at 298.15 K (cal/mol K): 35.22
Atomization energy at 0 K (kcal/mol): -1878.7952039771
Atomization energy at 298.15 K (kcal/mol): -1890.5748029251
Atomization enthalpy at 298.15 K (kcal/mol): -1901.836706948
Atomization free energy at 298.15 K (kcal/mol): -1744.3055925701