Molecule SMILES: N=C1CNCC(=O)CO1
Rotational constants A, B, C (GHz): 3.00442, 1.34654, 1.00505
Dipole moment mu (Debye): 2.4073
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1148.976
Zero-point vibrational energy (Hartree): 0.137101
Internal energy at 0 K (Hartree): -455.148233
Internal energy at 298.15 K (Hartree): -455.14
Enthalpy at 298.15 K (Hartree): -455.139056
Free energy at 298.15 K (Hartree): -455.182285
Heat capacity at 298.15 K (cal/mol K): 30.361
Atomization energy at 0 K (kcal/mol): -1641.129935281
Atomization energy at 298.15 K (kcal/mol): -1651.072187877
Atomization enthalpy at 298.15 K (kcal/mol): -1660.555103885
Atomization free energy at 298.15 K (kcal/mol): -1525.741697834