Molecule SMILES: CCC12CN3CC1C23
Rotational constants A, B, C (GHz): 4.51225, 1.58802, 1.53038
Dipole moment mu (Debye): 1.8445
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 930.2448
Zero-point vibrational energy (Hartree): 0.166648
Internal energy at 0 K (Hartree): -327.852754
Internal energy at 298.15 K (Hartree): -327.845556
Enthalpy at 298.15 K (Hartree): -327.844612
Free energy at 298.15 K (Hartree): -327.88414
Heat capacity at 298.15 K (cal/mol K): 28.267
Atomization energy at 0 K (kcal/mol): -1781.175511374
Atomization energy at 298.15 K (kcal/mol): -1793.545596291
Atomization enthalpy at 298.15 K (kcal/mol): -1804.215131818
Atomization free energy at 298.15 K (kcal/mol): -1654.0051649431