Molecule SMILES: Cc1c(oc(n1)O)NC
Rotational constants A, B, C (GHz): 2.40776, 1.39223, 0.93112
Dipole moment mu (Debye): 0.8895
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1250.9872
Zero-point vibrational energy (Hartree): 0.135779
Internal energy at 0 K (Hartree): -455.181527
Internal energy at 298.15 K (Hartree): -455.172481
Enthalpy at 298.15 K (Hartree): -455.171537
Free energy at 298.15 K (Hartree): -455.215558
Heat capacity at 298.15 K (cal/mol K): 32.7
Atomization energy at 0 K (kcal/mol): -1662.0222199271
Atomization energy at 298.15 K (kcal/mol): -1671.4543077061
Atomization enthalpy at 298.15 K (kcal/mol): -1680.937223714
Atomization free energy at 298.15 K (kcal/mol): -1546.620804791