Molecule SMILES: O=C1C2CCC3CN1C23
Rotational constants A, B, C (GHz): 2.49041, 2.09626, 1.5938
Dipole moment mu (Debye): 3.8244
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 902.2432
Zero-point vibrational energy (Hartree): 0.151162
Internal energy at 0 K (Hartree): -401.950856
Internal energy at 298.15 K (Hartree): -401.944147
Enthalpy at 298.15 K (Hartree): -401.943203
Free energy at 298.15 K (Hartree): -401.982059
Heat capacity at 298.15 K (cal/mol K): 26.967
Atomization energy at 0 K (kcal/mol): -1802.5541154951
Atomization energy at 298.15 K (kcal/mol): -1814.3424995691
Atomization enthalpy at 298.15 K (kcal/mol): -1824.418411582
Atomization free energy at 298.15 K (kcal/mol): -1679.256754612