Molecule SMILES: N=C1NC2=C(CCC2)O1
Rotational constants A, B, C (GHz): 4.50709, 1.25163, 1.00011
Dipole moment mu (Debye): 3.6077
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.1838
LUMO energy (Hartree): 0.0431
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1157.9091
Zero-point vibrational energy (Hartree): 0.138946
Internal energy at 0 K (Hartree): -418.040467
Internal energy at 298.15 K (Hartree): -418.032932
Enthalpy at 298.15 K (Hartree): -418.031988
Free energy at 298.15 K (Hartree): -418.07252
Heat capacity at 298.15 K (cal/mol K): 29.014
Atomization energy at 0 K (kcal/mol): -1710.18165315
Atomization energy at 298.15 K (kcal/mol): -1720.5625345371
Atomization enthalpy at 298.15 K (kcal/mol): -1730.045450545
Atomization free energy at 298.15 K (kcal/mol): -1593.795048884