Molecule SMILES: CC1NC11CCC1C#C
Rotational constants A, B, C (GHz): 2.28189, 1.366, 1.06468
Dipole moment mu (Debye): 0.9436
Isotropic polarizability alpha (Bohr^3): 85.77
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1230.0034
Zero-point vibrational energy (Hartree): 0.169796
Internal energy at 0 K (Hartree): -365.948605
Internal energy at 298.15 K (Hartree): -365.939422
Enthalpy at 298.15 K (Hartree): -365.938478
Free energy at 298.15 K (Hartree): -365.982404
Heat capacity at 298.15 K (cal/mol K): 35.091
Atomization energy at 0 K (kcal/mol): -1937.474825585
Atomization energy at 298.15 K (kcal/mol): -1949.48848539
Atomization enthalpy at 298.15 K (kcal/mol): -1960.750389413
Atomization free energy at 298.15 K (kcal/mol): -1802.691539966