Molecule SMILES: CC#CC1CN1C
Rotational constants A, B, C (GHz): 5.9552, 1.41913, 1.25156
Dipole moment mu (Debye): 1.5456
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 988.4085
Zero-point vibrational energy (Hartree): 0.135116
Internal energy at 0 K (Hartree): -288.585212
Internal energy at 298.15 K (Hartree): -288.576965
Enthalpy at 298.15 K (Hartree): -288.576021
Free energy at 298.15 K (Hartree): -288.619117
Heat capacity at 298.15 K (cal/mol K): 28.223
Atomization energy at 0 K (kcal/mol): -1517.481169358
Atomization energy at 298.15 K (kcal/mol): -1526.526711593
Atomization enthalpy at 298.15 K (kcal/mol): -1535.417886614
Atomization free energy at 298.15 K (kcal/mol): -1414.3895982751