Molecule SMILES: Cn1c(cnc1O)N
Rotational constants A, B, C (GHz): 3.48298, 2.09623, 1.32795
Dipole moment mu (Debye): 2.1184
Isotropic polarizability alpha (Bohr^3): 63.25
HOMO energy (Hartree): -0.1898
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 879.2969
Zero-point vibrational energy (Hartree): 0.120304
Internal energy at 0 K (Hartree): -396.015958
Internal energy at 298.15 K (Hartree): -396.007916
Enthalpy at 298.15 K (Hartree): -396.006972
Free energy at 298.15 K (Hartree): -396.048488
Heat capacity at 298.15 K (cal/mol K): 28.855
Atomization energy at 0 K (kcal/mol): -1450.045914673
Atomization energy at 298.15 K (kcal/mol): -1458.330288491
Atomization enthalpy at 298.15 K (kcal/mol): -1466.627839998
Atomization free energy at 298.15 K (kcal/mol): -1349.463124572