Molecule SMILES: O=C(C#C)N1CC2CC12
Rotational constants A, B, C (GHz): 3.46624, 1.24791, 1.00433
Dipole moment mu (Debye): 4.0548
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1162.1186
Zero-point vibrational energy (Hartree): 0.12345
Internal energy at 0 K (Hartree): -400.694833
Internal energy at 298.15 K (Hartree): -400.686644
Enthalpy at 298.15 K (Hartree): -400.6857
Free energy at 298.15 K (Hartree): -400.728176
Heat capacity at 298.15 K (cal/mol K): 30.331
Atomization energy at 0 K (kcal/mol): -1642.239998702
Atomization energy at 298.15 K (kcal/mol): -1651.322563968
Atomization enthalpy at 298.15 K (kcal/mol): -1660.212483971
Atomization free energy at 298.15 K (kcal/mol): -1533.656468851