Molecule SMILES: CCC1(CC1C#N)OC
Rotational constants A, B, C (GHz): 2.18621, 1.20789, 1.0193
Dipole moment mu (Debye): 3.5715
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1292.823
Zero-point vibrational energy (Hartree): 0.168877
Internal energy at 0 K (Hartree): -403.147512
Internal energy at 298.15 K (Hartree): -403.137465
Enthalpy at 298.15 K (Hartree): -403.136521
Free energy at 298.15 K (Hartree): -403.182604
Heat capacity at 298.15 K (cal/mol K): 36.222
Atomization energy at 0 K (kcal/mol): -1925.6149054851
Atomization energy at 298.15 K (kcal/mol): -1937.0857700051
Atomization enthalpy at 298.15 K (kcal/mol): -1948.347674028
Atomization free energy at 298.15 K (kcal/mol): -1791.3869653311