Molecule SMILES: O=CC1C2C3C1CCN23
Rotational constants A, B, C (GHz): 3.77237, 1.25782, 1.14301
Dipole moment mu (Debye): 2.5337
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1097.3446
Zero-point vibrational energy (Hartree): 0.149352
Internal energy at 0 K (Hartree): -401.919752
Internal energy at 298.15 K (Hartree): -401.91257
Enthalpy at 298.15 K (Hartree): -401.911626
Free energy at 298.15 K (Hartree): -401.951713
Heat capacity at 298.15 K (cal/mol K): 28.07
Atomization energy at 0 K (kcal/mol): -1783.0360755591
Atomization energy at 298.15 K (kcal/mol): -1794.5276478761
Atomization enthalpy at 298.15 K (kcal/mol): -1804.603559889
Atomization free energy at 298.15 K (kcal/mol): -1660.214366498