Molecule SMILES: CCC1(CCOC1)C#N
Rotational constants A, B, C (GHz): 2.27684, 1.38204, 1.10547
Dipole moment mu (Debye): 3.0276
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1196.8681
Zero-point vibrational energy (Hartree): 0.171699
Internal energy at 0 K (Hartree): -403.17359
Internal energy at 298.15 K (Hartree): -403.164417
Enthalpy at 298.15 K (Hartree): -403.163472
Free energy at 298.15 K (Hartree): -403.208113
Heat capacity at 298.15 K (cal/mol K): 33.594
Atomization energy at 0 K (kcal/mol): -1941.9790851871
Atomization energy at 298.15 K (kcal/mol): -1953.9983925731
Atomization enthalpy at 298.15 K (kcal/mol): -1965.259669087
Atomization free energy at 298.15 K (kcal/mol): -1807.3940924121