Molecule SMILES: CCCN1CC1C#CC
Rotational constants A, B, C (GHz): 2.35419, 0.80961, 0.6392
Dipole moment mu (Debye): 1.422
Isotropic polarizability alpha (Bohr^3): 93.52
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1840.5079
Zero-point vibrational energy (Hartree): 0.191913
Internal energy at 0 K (Hartree): -367.164839
Internal energy at 298.15 K (Hartree): -367.153929
Enthalpy at 298.15 K (Hartree): -367.152985
Free energy at 298.15 K (Hartree): -367.203273
Heat capacity at 298.15 K (cal/mol K): 38.003
Atomization energy at 0 K (kcal/mol): -2072.820986777
Atomization energy at 298.15 K (kcal/mol): -2085.5280440271
Atomization enthalpy at 298.15 K (kcal/mol): -2097.97594006
Atomization free energy at 298.15 K (kcal/mol): -1927.575243601