Molecule SMILES: CN=C1NC=NCCO1
Rotational constants A, B, C (GHz): 3.5537, 1.22696, 0.95544
Dipole moment mu (Debye): 1.1183
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1230.2973
Zero-point vibrational energy (Hartree): 0.149557
Internal energy at 0 K (Hartree): -435.280272
Internal energy at 298.15 K (Hartree): -435.271693
Enthalpy at 298.15 K (Hartree): -435.270749
Free energy at 298.15 K (Hartree): -435.314124
Heat capacity at 298.15 K (cal/mol K): 31.123
Atomization energy at 0 K (kcal/mol): -1711.714657637
Atomization energy at 298.15 K (kcal/mol): -1722.328344863
Atomization enthalpy at 298.15 K (kcal/mol): -1732.404256876
Atomization free energy at 298.15 K (kcal/mol): -1589.463354257