Molecule SMILES: CC1(CC#N)COC1=N
Rotational constants A, B, C (GHz): 2.69187, 1.26, 1.10126
Dipole moment mu (Debye): 5.1828
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1148.8613
Zero-point vibrational energy (Hartree): 0.135392
Internal energy at 0 K (Hartree): -418.022301
Internal energy at 298.15 K (Hartree): -418.013399
Enthalpy at 298.15 K (Hartree): -418.012455
Free energy at 298.15 K (Hartree): -418.056302
Heat capacity at 298.15 K (cal/mol K): 32.122
Atomization energy at 0 K (kcal/mol): -1698.7823246561
Atomization energy at 298.15 K (kcal/mol): -1708.3054012401
Atomization enthalpy at 298.15 K (kcal/mol): -1717.788317248
Atomization free energy at 298.15 K (kcal/mol): -1583.6181079221