Molecule SMILES: N=C1OCCC1NC=O
Rotational constants A, B, C (GHz): 3.05758, 1.21835, 0.90865
Dipole moment mu (Debye): 2.3554
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1231.2124
Zero-point vibrational energy (Hartree): 0.137779
Internal energy at 0 K (Hartree): -455.193243
Internal energy at 298.15 K (Hartree): -455.18504
Enthalpy at 298.15 K (Hartree): -455.184096
Free energy at 298.15 K (Hartree): -455.226758
Heat capacity at 298.15 K (cal/mol K): 29.969
Atomization energy at 0 K (kcal/mol): -1669.374115371
Atomization energy at 298.15 K (kcal/mol): -1679.335193237
Atomization enthalpy at 298.15 K (kcal/mol): -1688.818109245
Atomization free energy at 298.15 K (kcal/mol): -1553.648905591