Molecule SMILES: N=C1OC=CN=CC1=O
Rotational constants A, B, C (GHz): 2.57343, 1.83446, 1.12137
Dipole moment mu (Debye): 3.6841
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.1037
HOMO-LUMO gap (Hartree): 0.1482
Electronic spatial extent r2 (Bohr^2): 999.3242
Zero-point vibrational energy (Hartree): 0.08934
Internal energy at 0 K (Hartree): -452.742103
Internal energy at 298.15 K (Hartree): -452.734627
Enthalpy at 298.15 K (Hartree): -452.733683
Free energy at 298.15 K (Hartree): -452.775846
Heat capacity at 298.15 K (cal/mol K): 26.738
Atomization energy at 0 K (kcal/mol): -1386.964944939
Atomization energy at 298.15 K (kcal/mol): -1393.828010872
Atomization enthalpy at 298.15 K (kcal/mol): -1400.93894286
Atomization free energy at 298.15 K (kcal/mol): -1298.124730755