Molecule SMILES: CC12C3CN(CC1O)C23
Rotational constants A, B, C (GHz): 2.25735, 2.02965, 1.51209
Dipole moment mu (Debye): 1.411
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 974.9192
Zero-point vibrational energy (Hartree): 0.172451
Internal energy at 0 K (Hartree): -403.105028
Internal energy at 298.15 K (Hartree): -403.097226
Enthalpy at 298.15 K (Hartree): -403.096281
Free energy at 298.15 K (Hartree): -403.136695
Heat capacity at 298.15 K (cal/mol K): 31.685
Atomization energy at 0 K (kcal/mol): -1898.955813129
Atomization energy at 298.15 K (kcal/mol): -1911.835435354
Atomization enthalpy at 298.15 K (kcal/mol): -1923.096711868
Atomization free energy at 298.15 K (kcal/mol): -1762.57865465