Molecule SMILES: C1CN1c2[nH]nc(n2)O
Rotational constants A, B, C (GHz): 4.39245, 1.124, 0.96158
Dipole moment mu (Debye): 3.3484
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1181.4969
Zero-point vibrational energy (Hartree): 0.115013
Internal energy at 0 K (Hartree): -450.122771
Internal energy at 298.15 K (Hartree): -450.115219
Enthalpy at 298.15 K (Hartree): -450.114275
Free energy at 298.15 K (Hartree): -450.156212
Heat capacity at 298.15 K (cal/mol K): 27.998
Atomization energy at 0 K (kcal/mol): -1464.619811198
Atomization energy at 298.15 K (kcal/mol): -1473.211664426
Atomization enthalpy at 298.15 K (kcal/mol): -1481.508588424
Atomization free energy at 298.15 K (kcal/mol): -1361.858937358