Molecule SMILES: CCCC1NC1C#C
Rotational constants A, B, C (GHz): 3.7211, 1.07187, 0.90064
Dipole moment mu (Debye): 1.6189
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1324.3149
Zero-point vibrational energy (Hartree): 0.16408
Internal energy at 0 K (Hartree): -327.871583
Internal energy at 298.15 K (Hartree): -327.862526
Enthalpy at 298.15 K (Hartree): -327.861582
Free energy at 298.15 K (Hartree): -327.905684
Heat capacity at 298.15 K (cal/mol K): 33.034
Atomization energy at 0 K (kcal/mol): -1792.990878335
Atomization energy at 298.15 K (kcal/mol): -1804.1944240211
Atomization enthalpy at 298.15 K (kcal/mol): -1814.863959548
Atomization free energy at 298.15 K (kcal/mol): -1667.5242188391