Molecule SMILES: CN(C)c1cnc(o1)O
Rotational constants A, B, C (GHz): 3.65046, 1.06092, 0.98654
Dipole moment mu (Debye): 0.9843
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1255.2713
Zero-point vibrational energy (Hartree): 0.135796
Internal energy at 0 K (Hartree): -455.166397
Internal energy at 298.15 K (Hartree): -455.157616
Enthalpy at 298.15 K (Hartree): -455.156672
Free energy at 298.15 K (Hartree): -455.200339
Heat capacity at 298.15 K (cal/mol K): 31.827
Atomization energy at 0 K (kcal/mol): -1652.5280087571
Atomization energy at 298.15 K (kcal/mol): -1662.1263864211
Atomization enthalpy at 298.15 K (kcal/mol): -1671.609302429
Atomization free energy at 298.15 K (kcal/mol): -1537.07074532