Molecule SMILES: CC1C2OC1(C)C1NC21
Rotational constants A, B, C (GHz): 2.55796, 1.75298, 1.4607
Dipole moment mu (Debye): 1.366
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1006.6313
Zero-point vibrational energy (Hartree): 0.171516
Internal energy at 0 K (Hartree): -403.08996
Internal energy at 298.15 K (Hartree): -403.082121
Enthalpy at 298.15 K (Hartree): -403.081177
Free energy at 298.15 K (Hartree): -403.121569
Heat capacity at 298.15 K (cal/mol K): 32.185
Atomization energy at 0 K (kcal/mol): -1889.5005075171
Atomization energy at 298.15 K (kcal/mol): -1902.356911909
Atomization enthalpy at 298.15 K (kcal/mol): -1913.618815932
Atomization free energy at 298.15 K (kcal/mol): -1753.0869535161