Molecule SMILES: O=CCC12CN3C1CC23
Rotational constants A, B, C (GHz): 3.55335, 1.15825, 1.05079
Dipole moment mu (Debye): 1.9738
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1173.5662
Zero-point vibrational energy (Hartree): 0.14691
Internal energy at 0 K (Hartree): -401.854892
Internal energy at 298.15 K (Hartree): -401.847064
Enthalpy at 298.15 K (Hartree): -401.84612
Free energy at 298.15 K (Hartree): -401.888419
Heat capacity at 298.15 K (cal/mol K): 29.411
Atomization energy at 0 K (kcal/mol): -1742.3358418191
Atomization energy at 298.15 K (kcal/mol): -1753.4220433221
Atomization enthalpy at 298.15 K (kcal/mol): -1763.497955335
Atomization free energy at 298.15 K (kcal/mol): -1620.4968118521