Molecule SMILES: O=C1CCC2CN3C2C13
Rotational constants A, B, C (GHz): 2.75606, 1.81778, 1.3572
Dipole moment mu (Debye): 3.7111
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 967.2813
Zero-point vibrational energy (Hartree): 0.150512
Internal energy at 0 K (Hartree): -401.931042
Internal energy at 298.15 K (Hartree): -401.92419
Enthalpy at 298.15 K (Hartree): -401.923246
Free energy at 298.15 K (Hartree): -401.962277
Heat capacity at 298.15 K (cal/mol K): 27.868
Atomization energy at 0 K (kcal/mol): -1790.1206521691
Atomization energy at 298.15 K (kcal/mol): -1801.8193024561
Atomization enthalpy at 298.15 K (kcal/mol): -1811.895214469
Atomization free energy at 298.15 K (kcal/mol): -1666.8433715741