Molecule SMILES: CC1=NNN=C1OC=N
Rotational constants A, B, C (GHz): 3.39153, 1.15207, 0.86757
Dipole moment mu (Debye): 2.4917
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1265.8838
Zero-point vibrational energy (Hartree): 0.113305
Internal energy at 0 K (Hartree): -450.129683
Internal energy at 298.15 K (Hartree): -450.121094
Enthalpy at 298.15 K (Hartree): -450.12015
Free energy at 298.15 K (Hartree): -450.164342
Heat capacity at 298.15 K (cal/mol K): 29.459
Atomization energy at 0 K (kcal/mol): -1468.957153406
Atomization energy at 298.15 K (kcal/mol): -1476.898279801
Atomization enthalpy at 298.15 K (kcal/mol): -1485.195203799
Atomization free energy at 298.15 K (kcal/mol): -1366.960585528