Molecule SMILES: O=CCC12C3CC1CN23
Rotational constants A, B, C (GHz): 3.77065, 1.10755, 1.06787
Dipole moment mu (Debye): 2.4289
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1181.8588
Zero-point vibrational energy (Hartree): 0.147691
Internal energy at 0 K (Hartree): -401.889114
Internal energy at 298.15 K (Hartree): -401.881318
Enthalpy at 298.15 K (Hartree): -401.880374
Free energy at 298.15 K (Hartree): -401.922448
Heat capacity at 298.15 K (cal/mol K): 29.302
Atomization energy at 0 K (kcal/mol): -1763.8104548171
Atomization energy at 298.15 K (kcal/mol): -1774.9167366081
Atomization enthalpy at 298.15 K (kcal/mol): -1784.992648621
Atomization free energy at 298.15 K (kcal/mol): -1641.850315613