Molecule SMILES: CCC12C3CC(C1O)N23
Rotational constants A, B, C (GHz): 2.67952, 1.52175, 1.21122
Dipole moment mu (Debye): 1.5177
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1111.1152
Zero-point vibrational energy (Hartree): 0.171285
Internal energy at 0 K (Hartree): -403.096428
Internal energy at 298.15 K (Hartree): -403.087931
Enthalpy at 298.15 K (Hartree): -403.086987
Free energy at 298.15 K (Hartree): -403.129535
Heat capacity at 298.15 K (cal/mol K): 32.718
Atomization energy at 0 K (kcal/mol): -1893.5592357291
Atomization energy at 298.15 K (kcal/mol): -1906.0027391991
Atomization enthalpy at 298.15 K (kcal/mol): -1917.264643222
Atomization free energy at 298.15 K (kcal/mol): -1758.0856902101