Molecule SMILES: CCC1CC(C)OC1=N
Rotational constants A, B, C (GHz): 2.38297, 1.29901, 1.03611
Dipole moment mu (Debye): 3.0549
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1286.3496
Zero-point vibrational energy (Hartree): 0.194669
Internal energy at 0 K (Hartree): -404.38772
Internal energy at 298.15 K (Hartree): -404.378173
Enthalpy at 298.15 K (Hartree): -404.377229
Free energy at 298.15 K (Hartree): -404.422446
Heat capacity at 298.15 K (cal/mol K): 35.575
Atomization energy at 0 K (kcal/mol): -2076.0049674431
Atomization energy at 298.15 K (kcal/mol): -2089.5666919511
Atomization enthalpy at 298.15 K (kcal/mol): -2102.014587984
Atomization free energy at 298.15 K (kcal/mol): -1928.1763972231