Molecule SMILES: Cc1[nH]nc(n1)O
Rotational constants A, B, C (GHz): 7.30815, 2.16989, 1.69068
Dipole moment mu (Debye): 3.4735
Isotropic polarizability alpha (Bohr^3): 51.51
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 694.5581
Zero-point vibrational energy (Hartree): 0.091921
Internal energy at 0 K (Hartree): -356.732861
Internal energy at 298.15 K (Hartree): -356.72648
Enthalpy at 298.15 K (Hartree): -356.725536
Free energy at 298.15 K (Hartree): -356.763609
Heat capacity at 298.15 K (cal/mol K): 22.572
Atomization energy at 0 K (kcal/mol): -1176.590670162
Atomization energy at 298.15 K (kcal/mol): -1183.251050688
Atomization enthalpy at 298.15 K (kcal/mol): -1189.770241689
Atomization free energy at 298.15 K (kcal/mol): -1097.3877392