Molecule SMILES: CN1CC(O)CNC1=O
Rotational constants A, B, C (GHz): 2.86489, 1.32084, 0.93814
Dipole moment mu (Debye): 3.619
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1228.9701
Zero-point vibrational energy (Hartree): 0.160774
Internal energy at 0 K (Hartree): -456.388648
Internal energy at 298.15 K (Hartree): -456.379461
Enthalpy at 298.15 K (Hartree): -456.378517
Free energy at 298.15 K (Hartree): -456.422671
Heat capacity at 298.15 K (cal/mol K): 33.545
Atomization energy at 0 K (kcal/mol): -1791.649891602
Atomization energy at 298.15 K (kcal/mol): -1802.7706061
Atomization enthalpy at 298.15 K (kcal/mol): -1813.439514118
Atomization free energy at 298.15 K (kcal/mol): -1662.872494622