Molecule SMILES: O=C1C2CC2CC2CN12
Rotational constants A, B, C (GHz): 2.53067, 1.97618, 1.28246
Dipole moment mu (Debye): 3.763
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 988.8982
Zero-point vibrational energy (Hartree): 0.150097
Internal energy at 0 K (Hartree): -401.943627
Internal energy at 298.15 K (Hartree): -401.936515
Enthalpy at 298.15 K (Hartree): -401.93557
Free energy at 298.15 K (Hartree): -401.975083
Heat capacity at 298.15 K (cal/mol K): 28.633
Atomization energy at 0 K (kcal/mol): -1798.0178529341
Atomization energy at 298.15 K (kcal/mol): -1809.553350881
Atomization enthalpy at 298.15 K (kcal/mol): -1819.628635385
Atomization free energy at 298.15 K (kcal/mol): -1674.879251828