Molecule SMILES: N=CN1CCOC1=N
Rotational constants A, B, C (GHz): 3.50108, 1.94962, 1.27681
Dipole moment mu (Debye): 2.0723
Isotropic polarizability alpha (Bohr^3): 65.98
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 907.6659
Zero-point vibrational energy (Hartree): 0.121499
Internal energy at 0 K (Hartree): -396.008845
Internal energy at 298.15 K (Hartree): -396.001624
Enthalpy at 298.15 K (Hartree): -396.00068
Free energy at 298.15 K (Hartree): -396.040737
Heat capacity at 298.15 K (cal/mol K): 25.92
Atomization energy at 0 K (kcal/mol): -1445.582443156
Atomization energy at 298.15 K (kcal/mol): -1454.382001863
Atomization enthalpy at 298.15 K (kcal/mol): -1462.67955337
Atomization free energy at 298.15 K (kcal/mol): -1344.599302313