Molecule SMILES: CC1NC1C#CCCO
Rotational constants A, B, C (GHz): 4.00533, 0.59017, 0.53669
Dipole moment mu (Debye): 2.3686
Isotropic polarizability alpha (Bohr^3): 86.49
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 2051.6873
Zero-point vibrational energy (Hartree): 0.169292
Internal energy at 0 K (Hartree): -403.091527
Internal energy at 298.15 K (Hartree): -403.080989
Enthalpy at 298.15 K (Hartree): -403.080044
Free energy at 298.15 K (Hartree): -403.129537
Heat capacity at 298.15 K (cal/mol K): 36.676
Atomization energy at 0 K (kcal/mol): -1890.48381412
Atomization energy at 298.15 K (kcal/mol): -1901.646571721
Atomization enthalpy at 298.15 K (kcal/mol): -1912.907848235
Atomization free energy at 298.15 K (kcal/mol): -1758.0869452281