Molecule SMILES: CN1C2CC2(C)C1C#C
Rotational constants A, B, C (GHz): 2.19592, 1.64897, 1.17348
Dipole moment mu (Debye): 0.7943
Isotropic polarizability alpha (Bohr^3): 85.49
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1142.4368
Zero-point vibrational energy (Hartree): 0.168653
Internal energy at 0 K (Hartree): -365.933323
Internal energy at 298.15 K (Hartree): -365.923953
Enthalpy at 298.15 K (Hartree): -365.923009
Free energy at 298.15 K (Hartree): -365.966897
Heat capacity at 298.15 K (cal/mol K): 35.715
Atomization energy at 0 K (kcal/mol): -1927.885233047
Atomization energy at 298.15 K (kcal/mol): -1939.781548669
Atomization enthalpy at 298.15 K (kcal/mol): -1951.043452692
Atomization free energy at 298.15 K (kcal/mol): -1792.960757903