Molecule SMILES: CCn1c(nnc1O)O
Rotational constants A, B, C (GHz): 2.00641, 1.91307, 1.05792
Dipole moment mu (Debye): 3.5645
Isotropic polarizability alpha (Bohr^3): 65.89
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1103.5492
Zero-point vibrational energy (Hartree): 0.124833
Internal energy at 0 K (Hartree): -471.23043
Internal energy at 298.15 K (Hartree): -471.221766
Enthalpy at 298.15 K (Hartree): -471.220822
Free energy at 298.15 K (Hartree): -471.264446
Heat capacity at 298.15 K (cal/mol K): 31.503
Atomization energy at 0 K (kcal/mol): -1544.10512121
Atomization energy at 298.15 K (kcal/mol): -1552.887737174
Atomization enthalpy at 298.15 K (kcal/mol): -1561.777657177
Atomization free energy at 298.15 K (kcal/mol): -1435.071667406