Molecule SMILES: C#CC1NC1CC1CC1
Rotational constants A, B, C (GHz): 3.33066, 0.88267, 0.79357
Dipole moment mu (Debye): 1.6711
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1503.9392
Zero-point vibrational energy (Hartree): 0.170058
Internal energy at 0 K (Hartree): -365.935496
Internal energy at 298.15 K (Hartree): -365.92625
Enthalpy at 298.15 K (Hartree): -365.925306
Free energy at 298.15 K (Hartree): -365.970397
Heat capacity at 298.15 K (cal/mol K): 34.723
Atomization energy at 0 K (kcal/mol): -1929.248810104
Atomization energy at 298.15 K (kcal/mol): -1941.222936842
Atomization enthalpy at 298.15 K (kcal/mol): -1952.484840865
Atomization free energy at 298.15 K (kcal/mol): -1795.157039403