Molecule SMILES: CC1N=C(N)COC1=N
Rotational constants A, B, C (GHz): 2.76456, 1.41539, 1.10008
Dipole moment mu (Debye): 4.1442
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1135.3959
Zero-point vibrational energy (Hartree): 0.149161
Internal energy at 0 K (Hartree): -435.291063
Internal energy at 298.15 K (Hartree): -435.282449
Enthalpy at 298.15 K (Hartree): -435.281505
Free energy at 298.15 K (Hartree): -435.324269
Heat capacity at 298.15 K (cal/mol K): 32.677
Atomization energy at 0 K (kcal/mol): -1718.486107256
Atomization energy at 298.15 K (kcal/mol): -1729.077831667
Atomization enthalpy at 298.15 K (kcal/mol): -1739.15374368
Atomization free energy at 298.15 K (kcal/mol): -1595.829433062