Molecule SMILES: O=C1CNCC(C1)C#C
Rotational constants A, B, C (GHz): 2.2316, 1.50961, 1.21206
Dipole moment mu (Debye): 2.4347
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1099.9704
Zero-point vibrational energy (Hartree): 0.148336
Internal energy at 0 K (Hartree): -401.933354
Internal energy at 298.15 K (Hartree): -401.924946
Enthalpy at 298.15 K (Hartree): -401.924002
Free energy at 298.15 K (Hartree): -401.96656
Heat capacity at 298.15 K (cal/mol K): 32.116
Atomization energy at 0 K (kcal/mol): -1791.571452977
Atomization energy at 298.15 K (kcal/mol): -1802.29369926
Atomization enthalpy at 298.15 K (kcal/mol): -1812.369611273
Atomization free energy at 298.15 K (kcal/mol): -1669.530992621