Molecule SMILES: CC#CC1(C)C(C)N1C
Rotational constants A, B, C (GHz): 2.08491, 1.10351, 0.98278
Dipole moment mu (Debye): 1.5557
Isotropic polarizability alpha (Bohr^3): 93.12
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1427.8902
Zero-point vibrational energy (Hartree): 0.190258
Internal energy at 0 K (Hartree): -367.170682
Internal energy at 298.15 K (Hartree): -367.159231
Enthalpy at 298.15 K (Hartree): -367.158287
Free energy at 298.15 K (Hartree): -367.208386
Heat capacity at 298.15 K (cal/mol K): 40.149
Atomization energy at 0 K (kcal/mol): -2076.4875218641
Atomization energy at 298.15 K (kcal/mol): -2088.8550967451
Atomization enthalpy at 298.15 K (kcal/mol): -2101.302992778
Atomization free energy at 298.15 K (kcal/mol): -1930.7836971181