Molecule SMILES: CC#CC1C2C3CC1N23
Rotational constants A, B, C (GHz): 4.4738, 0.96092, 0.92104
Dipole moment mu (Debye): 2.1213
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1340.6537
Zero-point vibrational energy (Hartree): 0.148226
Internal energy at 0 K (Hartree): -364.729299
Internal energy at 298.15 K (Hartree): -364.721093
Enthalpy at 298.15 K (Hartree): -364.720149
Free energy at 298.15 K (Hartree): -364.763902
Heat capacity at 298.15 K (cal/mol K): 30.158
Atomization energy at 0 K (kcal/mol): -1800.2009567451
Atomization energy at 298.15 K (kcal/mol): -1811.0505873551
Atomization enthalpy at 298.15 K (kcal/mol): -1821.126499368
Atomization free energy at 298.15 K (kcal/mol): -1679.293150134