Molecule SMILES: CCC1(C)COC1C#N
Rotational constants A, B, C (GHz): 2.18496, 1.33291, 1.0709
Dipole moment mu (Debye): 4.4507
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1234.5262
Zero-point vibrational energy (Hartree): 0.16944
Internal energy at 0 K (Hartree): -403.147398
Internal energy at 298.15 K (Hartree): -403.137639
Enthalpy at 298.15 K (Hartree): -403.136694
Free energy at 298.15 K (Hartree): -403.182568
Heat capacity at 298.15 K (cal/mol K): 35.235
Atomization energy at 0 K (kcal/mol): -1925.5433694591
Atomization energy at 298.15 K (kcal/mol): -1937.194956571
Atomization enthalpy at 298.15 K (kcal/mol): -1948.456233085
Atomization free energy at 298.15 K (kcal/mol): -1791.3643750071