Molecule SMILES: CC1C(CCC#C)N1C
Rotational constants A, B, C (GHz): 3.22528, 0.77762, 0.73477
Dipole moment mu (Debye): 1.0435
Isotropic polarizability alpha (Bohr^3): 89.02
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1652.1113
Zero-point vibrational energy (Hartree): 0.191399
Internal energy at 0 K (Hartree): -367.148422
Internal energy at 298.15 K (Hartree): -367.137759
Enthalpy at 298.15 K (Hartree): -367.136815
Free energy at 298.15 K (Hartree): -367.184567
Heat capacity at 298.15 K (cal/mol K): 38.756
Atomization energy at 0 K (kcal/mol): -2062.519171524
Atomization energy at 298.15 K (kcal/mol): -2075.3812234971
Atomization enthalpy at 298.15 K (kcal/mol): -2087.82911953
Atomization free energy at 298.15 K (kcal/mol): -1915.8370602471