Molecule SMILES: CC1CC2C3OC(=N1)C23
Rotational constants A, B, C (GHz): 3.78055, 1.50288, 1.26315
Dipole moment mu (Debye): 3.5133
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1020.2923
Zero-point vibrational energy (Hartree): 0.148155
Internal energy at 0 K (Hartree): -401.86887
Internal energy at 298.15 K (Hartree): -401.861709
Enthalpy at 298.15 K (Hartree): -401.860765
Free energy at 298.15 K (Hartree): -401.900038
Heat capacity at 298.15 K (cal/mol K): 29.308
Atomization energy at 0 K (kcal/mol): -1751.1071626211
Atomization energy at 298.15 K (kcal/mol): -1762.6119126271
Atomization enthalpy at 298.15 K (kcal/mol): -1772.68782464
Atomization free energy at 298.15 K (kcal/mol): -1627.7878389231