Molecule SMILES: O=C1CC2(CC3CC23)N1
Rotational constants A, B, C (GHz): 4.77453, 1.07712, 1.03058
Dipole moment mu (Debye): 4.0569
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1184.6109
Zero-point vibrational energy (Hartree): 0.148234
Internal energy at 0 K (Hartree): -401.942075
Internal energy at 298.15 K (Hartree): -401.93441
Enthalpy at 298.15 K (Hartree): -401.933466
Free energy at 298.15 K (Hartree): -401.974438
Heat capacity at 298.15 K (cal/mol K): 30.288
Atomization energy at 0 K (kcal/mol): -1797.0439589661
Atomization energy at 298.15 K (kcal/mol): -1808.2324444361
Atomization enthalpy at 298.15 K (kcal/mol): -1818.308356449
Atomization free energy at 298.15 K (kcal/mol): -1674.4745085231