Molecule SMILES: O=C1NCCC1CC#C
Rotational constants A, B, C (GHz): 3.03117, 1.21712, 0.95935
Dipole moment mu (Debye): 4.0543
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1233.3302
Zero-point vibrational energy (Hartree): 0.148118
Internal energy at 0 K (Hartree): -401.961779
Internal energy at 298.15 K (Hartree): -401.95294
Enthalpy at 298.15 K (Hartree): -401.951996
Free energy at 298.15 K (Hartree): -401.995888
Heat capacity at 298.15 K (cal/mol K): 32.592
Atomization energy at 0 K (kcal/mol): -1809.408396302
Atomization energy at 298.15 K (kcal/mol): -1819.860186206
Atomization enthalpy at 298.15 K (kcal/mol): -1829.936098219
Atomization free energy at 298.15 K (kcal/mol): -1687.934576573