Molecule SMILES: O=C1CCC1NCC#C
Rotational constants A, B, C (GHz): 3.99117, 0.83542, 0.72647
Dipole moment mu (Debye): 3.1429
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1536.0733
Zero-point vibrational energy (Hartree): 0.145452
Internal energy at 0 K (Hartree): -401.902002
Internal energy at 298.15 K (Hartree): -401.892657
Enthalpy at 298.15 K (Hartree): -401.891713
Free energy at 298.15 K (Hartree): -401.937081
Heat capacity at 298.15 K (cal/mol K): 33.781
Atomization energy at 0 K (kcal/mol): -1771.897790809
Atomization energy at 298.15 K (kcal/mol): -1782.032061159
Atomization enthalpy at 298.15 K (kcal/mol): -1792.107973172
Atomization free energy at 298.15 K (kcal/mol): -1651.03265481