Molecule SMILES: CC12C3C1C1(O)CN3C21
Rotational constants A, B, C (GHz): 3.00927, 1.74949, 1.40238
Dipole moment mu (Debye): 0.7757
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 969.587
Zero-point vibrational energy (Hartree): 0.147892
Internal energy at 0 K (Hartree): -401.854143
Internal energy at 298.15 K (Hartree): -401.846841
Enthalpy at 298.15 K (Hartree): -401.845897
Free energy at 298.15 K (Hartree): -401.885324
Heat capacity at 298.15 K (cal/mol K): 29.997
Atomization energy at 0 K (kcal/mol): -1741.8658375781
Atomization energy at 298.15 K (kcal/mol): -1753.2821088151
Atomization enthalpy at 298.15 K (kcal/mol): -1763.358020828
Atomization free energy at 298.15 K (kcal/mol): -1618.5546714971