Molecule SMILES: Cc1coc(c1N)O
Rotational constants A, B, C (GHz): 3.37355, 1.97309, 1.26132
Dipole moment mu (Debye): 0.5202
Isotropic polarizability alpha (Bohr^3): 64.05
HOMO energy (Hartree): -0.1829
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 922.8387
Zero-point vibrational energy (Hartree): 0.118414
Internal energy at 0 K (Hartree): -399.82175
Internal energy at 298.15 K (Hartree): -399.813529
Enthalpy at 298.15 K (Hartree): -399.812585
Free energy at 298.15 K (Hartree): -399.853992
Heat capacity at 298.15 K (cal/mol K): 29.9
Atomization energy at 0 K (kcal/mol): -1489.0537566401
Atomization energy at 298.15 K (kcal/mol): -1497.226433856
Atomization enthalpy at 298.15 K (kcal/mol): -1505.523985363
Atomization free energy at 298.15 K (kcal/mol): -1388.650434113