Molecule SMILES: N=C1NCC11OC1C=O
Rotational constants A, B, C (GHz): 2.9266, 1.24495, 1.0315
Dipole moment mu (Debye): 4.9051
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1148.1199
Zero-point vibrational energy (Hartree): 0.111172
Internal energy at 0 K (Hartree): -453.911935
Internal energy at 298.15 K (Hartree): -453.903687
Enthalpy at 298.15 K (Hartree): -453.902743
Free energy at 298.15 K (Hartree): -453.945179
Heat capacity at 298.15 K (cal/mol K): 29.921
Atomization energy at 0 K (kcal/mol): -1493.193433513
Atomization energy at 298.15 K (kcal/mol): -1501.349167986
Atomization enthalpy at 298.15 K (kcal/mol): -1509.646091984
Atomization free energy at 298.15 K (kcal/mol): -1390.669130566