Molecule SMILES: N=C1NC(=O)CCO1
Rotational constants A, B, C (GHz): 3.61199, 1.96692, 1.32027
Dipole moment mu (Debye): 3.2442
Isotropic polarizability alpha (Bohr^3): 61.26
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 869.1367
Zero-point vibrational energy (Hartree): 0.109758
Internal energy at 0 K (Hartree): -415.919599
Internal energy at 298.15 K (Hartree): -415.912904
Enthalpy at 298.15 K (Hartree): -415.91196
Free energy at 298.15 K (Hartree): -415.950743
Heat capacity at 298.15 K (cal/mol K): 25.036
Atomization energy at 0 K (kcal/mol): -1401.850713437
Atomization energy at 298.15 K (kcal/mol): -1410.091789134
Atomization enthalpy at 298.15 K (kcal/mol): -1417.796344636
Atomization free energy at 298.15 K (kcal/mol): -1307.135759995