Molecule SMILES: N=COC1CCOC1=N
Rotational constants A, B, C (GHz): 2.80891, 1.24697, 1.00393
Dipole moment mu (Debye): 2.9493
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1200.7777
Zero-point vibrational energy (Hartree): 0.137104
Internal energy at 0 K (Hartree): -455.157436
Internal energy at 298.15 K (Hartree): -455.149077
Enthalpy at 298.15 K (Hartree): -455.148133
Free energy at 298.15 K (Hartree): -455.191273
Heat capacity at 298.15 K (cal/mol K): 30.093
Atomization energy at 0 K (kcal/mol): -1646.9049006081
Atomization energy at 298.15 K (kcal/mol): -1656.76808707
Atomization enthalpy at 298.15 K (kcal/mol): -1666.251003078
Atomization free energy at 298.15 K (kcal/mol): -1531.381748726