Molecule SMILES: O=C1NCCCC1C#C
Rotational constants A, B, C (GHz): 2.67878, 1.40851, 0.97891
Dipole moment mu (Debye): 4.1602
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1194.197
Zero-point vibrational energy (Hartree): 0.14896
Internal energy at 0 K (Hartree): -401.962105
Internal energy at 298.15 K (Hartree): -401.953658
Enthalpy at 298.15 K (Hartree): -401.952714
Free energy at 298.15 K (Hartree): -401.995388
Heat capacity at 298.15 K (cal/mol K): 32.122
Atomization energy at 0 K (kcal/mol): -1809.612964236
Atomization energy at 298.15 K (kcal/mol): -1820.310737668
Atomization enthalpy at 298.15 K (kcal/mol): -1830.386649681
Atomization free energy at 298.15 K (kcal/mol): -1687.620822073