Molecule SMILES: CCC1C2OC1C21CN1
Rotational constants A, B, C (GHz): 4.04431, 1.03542, 0.95514
Dipole moment mu (Debye): 2.6065
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1317.2451
Zero-point vibrational energy (Hartree): 0.170356
Internal energy at 0 K (Hartree): -403.04138
Internal energy at 298.15 K (Hartree): -403.032979
Enthalpy at 298.15 K (Hartree): -403.032035
Free energy at 298.15 K (Hartree): -403.074405
Heat capacity at 298.15 K (cal/mol K): 32.604
Atomization energy at 0 K (kcal/mol): -1859.0161202971
Atomization energy at 298.15 K (kcal/mol): -1871.519864631
Atomization enthalpy at 298.15 K (kcal/mol): -1882.781768654
Atomization free energy at 298.15 K (kcal/mol): -1723.49111904