Molecule SMILES: C1C(CN1CC(=O)N)O
Rotational constants A, B, C (GHz): 4.16623, 0.82558, 0.76824
Dipole moment mu (Debye): 2.5427
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1484.5127
Zero-point vibrational energy (Hartree): 0.158738
Internal energy at 0 K (Hartree): -456.344614
Internal energy at 298.15 K (Hartree): -456.335158
Enthalpy at 298.15 K (Hartree): -456.334214
Free energy at 298.15 K (Hartree): -456.379735
Heat capacity at 298.15 K (cal/mol K): 34.576
Atomization energy at 0 K (kcal/mol): -1764.018160296
Atomization energy at 298.15 K (kcal/mol): -1774.970074873
Atomization enthalpy at 298.15 K (kcal/mol): -1785.638982891
Atomization free energy at 298.15 K (kcal/mol): -1635.929768198