Molecule SMILES: N=C1NC=NCCC1=O
Rotational constants A, B, C (GHz): 2.47945, 1.71393, 1.09513
Dipole moment mu (Debye): 3.7339
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1065.6933
Zero-point vibrational energy (Hartree): 0.12633
Internal energy at 0 K (Hartree): -434.086944
Internal energy at 298.15 K (Hartree): -434.079086
Enthalpy at 298.15 K (Hartree): -434.078142
Free energy at 298.15 K (Hartree): -434.119943
Heat capacity at 298.15 K (cal/mol K): 29.255
Atomization energy at 0 K (kcal/mol): -1590.742217599
Atomization energy at 298.15 K (kcal/mol): -1600.031233326
Atomization enthalpy at 298.15 K (kcal/mol): -1608.921153329
Atomization free energy at 298.15 K (kcal/mol): -1481.326610814