Molecule SMILES: CCn1c(c(nn1)O)N
Rotational constants A, B, C (GHz): 3.07211, 1.28128, 0.98083
Dipole moment mu (Debye): 3.428
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1203.4641
Zero-point vibrational energy (Hartree): 0.136642
Internal energy at 0 K (Hartree): -451.324514
Internal energy at 298.15 K (Hartree): -451.315357
Enthalpy at 298.15 K (Hartree): -451.314413
Free energy at 298.15 K (Hartree): -451.358855
Heat capacity at 298.15 K (cal/mol K): 32.814
Atomization energy at 0 K (kcal/mol): -1590.872739471
Atomization energy at 298.15 K (kcal/mol): -1600.234546242
Atomization enthalpy at 298.15 K (kcal/mol): -1609.71746225
Atomization free energy at 298.15 K (kcal/mol): -1475.305661959