Molecule SMILES: c1cocc1NC=N
Rotational constants A, B, C (GHz): 5.75014, 1.44959, 1.15773
Dipole moment mu (Debye): 3.3107
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 965.6104
Zero-point vibrational energy (Hartree): 0.109305
Internal energy at 0 K (Hartree): -378.74518
Internal energy at 298.15 K (Hartree): -378.738302
Enthalpy at 298.15 K (Hartree): -378.737357
Free energy at 298.15 K (Hartree): -378.77643
Heat capacity at 298.15 K (cal/mol K): 25.742
Atomization energy at 0 K (kcal/mol): -1429.077073929
Atomization energy at 298.15 K (kcal/mol): -1437.203942988
Atomization enthalpy at 298.15 K (kcal/mol): -1444.907870981
Atomization free energy at 298.15 K (kcal/mol): -1334.684660113