Molecule SMILES: CC1=C(C)C2NC1C2O
Rotational constants A, B, C (GHz): 2.65307, 1.38223, 1.13618
Dipole moment mu (Debye): 2.3526
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1171.4048
Zero-point vibrational energy (Hartree): 0.171446
Internal energy at 0 K (Hartree): -403.115697
Internal energy at 298.15 K (Hartree): -403.107056
Enthalpy at 298.15 K (Hartree): -403.106112
Free energy at 298.15 K (Hartree): -403.148584
Heat capacity at 298.15 K (cal/mol K): 33.521
Atomization energy at 0 K (kcal/mol): -1905.65070665
Atomization energy at 298.15 K (kcal/mol): -1918.0038488241
Atomization enthalpy at 298.15 K (kcal/mol): -1929.265752847
Atomization free energy at 298.15 K (kcal/mol): -1770.0391091511