Molecule SMILES: OCC#CC12CN1CC2
Rotational constants A, B, C (GHz): 5.10052, 0.69031, 0.65767
Dipole moment mu (Debye): 2.8274
Isotropic polarizability alpha (Bohr^3): 84.86
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1721.3205
Zero-point vibrational energy (Hartree): 0.147152
Internal energy at 0 K (Hartree): -401.863841
Internal energy at 298.15 K (Hartree): -401.854806
Enthalpy at 298.15 K (Hartree): -401.853862
Free energy at 298.15 K (Hartree): -401.899193
Heat capacity at 298.15 K (cal/mol K): 32.62
Atomization energy at 0 K (kcal/mol): -1747.95141986
Atomization energy at 298.15 K (kcal/mol): -1758.2802180001
Atomization enthalpy at 298.15 K (kcal/mol): -1768.356130013
Atomization free energy at 298.15 K (kcal/mol): -1627.2575938181