Molecule SMILES: O=C1NCC(N1)C1CO1
Rotational constants A, B, C (GHz): 3.80884, 1.07483, 0.9262
Dipole moment mu (Debye): 4.7857
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1242.8312
Zero-point vibrational energy (Hartree): 0.138145
Internal energy at 0 K (Hartree): -455.167232
Internal energy at 298.15 K (Hartree): -455.159299
Enthalpy at 298.15 K (Hartree): -455.158355
Free energy at 298.15 K (Hartree): -455.200436
Heat capacity at 298.15 K (cal/mol K): 29.538
Atomization energy at 0 K (kcal/mol): -1653.051978772
Atomization energy at 298.15 K (kcal/mol): -1663.182484068
Atomization enthalpy at 298.15 K (kcal/mol): -1672.665400076
Atomization free energy at 298.15 K (kcal/mol): -1537.131613693