Molecule SMILES: CC1CC2N1C2(C)C#C
Rotational constants A, B, C (GHz): 3.46025, 1.11327, 1.03534
Dipole moment mu (Debye): 1.89
Isotropic polarizability alpha (Bohr^3): 86.95
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0444
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1261.6765
Zero-point vibrational energy (Hartree): 0.16891
Internal energy at 0 K (Hartree): -365.937324
Internal energy at 298.15 K (Hartree): -365.92812
Enthalpy at 298.15 K (Hartree): -365.927175
Free energy at 298.15 K (Hartree): -365.970612
Heat capacity at 298.15 K (cal/mol K): 35.656
Atomization energy at 0 K (kcal/mol): -1930.395896556
Atomization energy at 298.15 K (kcal/mol): -1942.396378672
Atomization enthalpy at 298.15 K (kcal/mol): -1953.657655186
Atomization free energy at 298.15 K (kcal/mol): -1795.2919538381