Molecule SMILES: CC12CN3CC(OC1)C23
Rotational constants A, B, C (GHz): 2.74036, 1.91975, 1.44471
Dipole moment mu (Debye): 1.2864
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 969.5323
Zero-point vibrational energy (Hartree): 0.17294
Internal energy at 0 K (Hartree): -403.108798
Internal energy at 298.15 K (Hartree): -403.101432
Enthalpy at 298.15 K (Hartree): -403.100488
Free energy at 298.15 K (Hartree): -403.140292
Heat capacity at 298.15 K (cal/mol K): 29.887
Atomization energy at 0 K (kcal/mol): -1901.321522059
Atomization energy at 298.15 K (kcal/mol): -1914.474738208
Atomization enthalpy at 298.15 K (kcal/mol): -1925.736642231
Atomization free energy at 298.15 K (kcal/mol): -1764.835804523