Molecule SMILES: O=C1C2CC3CCN2C13
Rotational constants A, B, C (GHz): 3.6583, 1.5618, 1.48929
Dipole moment mu (Debye): 3.5399
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 937.8752
Zero-point vibrational energy (Hartree): 0.151409
Internal energy at 0 K (Hartree): -401.941498
Internal energy at 298.15 K (Hartree): -401.935107
Enthalpy at 298.15 K (Hartree): -401.934162
Free energy at 298.15 K (Hartree): -401.97205
Heat capacity at 298.15 K (cal/mol K): 26.76
Atomization energy at 0 K (kcal/mol): -1796.6818862731
Atomization energy at 298.15 K (kcal/mol): -1808.6698182091
Atomization enthalpy at 298.15 K (kcal/mol): -1818.745102713
Atomization free energy at 298.15 K (kcal/mol): -1672.9760170311