Molecule SMILES: CC1NC1CC#CC#C
Rotational constants A, B, C (GHz): 6.71527, 0.56654, 0.54239
Dipole moment mu (Debye): 2.1551
Isotropic polarizability alpha (Bohr^3): 95.82
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 2005.5891
Zero-point vibrational energy (Hartree): 0.145518
Internal energy at 0 K (Hartree): -364.735801
Internal energy at 298.15 K (Hartree): -364.726005
Enthalpy at 298.15 K (Hartree): -364.725061
Free energy at 298.15 K (Hartree): -364.771421
Heat capacity at 298.15 K (cal/mol K): 35.386
Atomization energy at 0 K (kcal/mol): -1804.281020263
Atomization energy at 298.15 K (kcal/mol): -1814.132911563
Atomization enthalpy at 298.15 K (kcal/mol): -1824.208823576
Atomization free energy at 298.15 K (kcal/mol): -1684.011390305