Molecule SMILES: O=C1NCC11CC1C#C
Rotational constants A, B, C (GHz): 2.71475, 1.38421, 1.10493
Dipole moment mu (Debye): 3.8301
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1115.5873
Zero-point vibrational energy (Hartree): 0.123134
Internal energy at 0 K (Hartree): -400.71769
Internal energy at 298.15 K (Hartree): -400.709122
Enthalpy at 298.15 K (Hartree): -400.708178
Free energy at 298.15 K (Hartree): -400.75112
Heat capacity at 298.15 K (cal/mol K): 31.653
Atomization energy at 0 K (kcal/mol): -1656.582971915
Atomization energy at 298.15 K (kcal/mol): -1665.42771127
Atomization enthalpy at 298.15 K (kcal/mol): -1674.317631273
Atomization free energy at 298.15 K (kcal/mol): -1548.0540353471