Molecule SMILES: C1C=Cc2n1nnc2O
Rotational constants A, B, C (GHz): 3.58639, 1.62672, 1.12702
Dipole moment mu (Debye): 3.4359
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 993.9941
Zero-point vibrational energy (Hartree): 0.103856
Internal energy at 0 K (Hartree): -432.870334
Internal energy at 298.15 K (Hartree): -432.863771
Enthalpy at 298.15 K (Hartree): -432.862827
Free energy at 298.15 K (Hartree): -432.901209
Heat capacity at 298.15 K (cal/mol K): 25.654
Atomization energy at 0 K (kcal/mol): -1455.1601130231
Atomization energy at 298.15 K (kcal/mol): -1463.4846474171
Atomization enthalpy at 298.15 K (kcal/mol): -1471.18857541
Atomization free energy at 298.15 K (kcal/mol): -1357.7826388941