Molecule SMILES: O=C1CCCNC1C#C
Rotational constants A, B, C (GHz): 1.99851, 1.67129, 1.24116
Dipole moment mu (Debye): 2.4894
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1090.7836
Zero-point vibrational energy (Hartree): 0.148344
Internal energy at 0 K (Hartree): -401.930697
Internal energy at 298.15 K (Hartree): -401.922272
Enthalpy at 298.15 K (Hartree): -401.921328
Free energy at 298.15 K (Hartree): -401.963789
Heat capacity at 298.15 K (cal/mol K): 32.199
Atomization energy at 0 K (kcal/mol): -1789.9041615641
Atomization energy at 298.15 K (kcal/mol): -1800.615740194
Atomization enthalpy at 298.15 K (kcal/mol): -1810.691652207
Atomization free energy at 298.15 K (kcal/mol): -1667.7921651821