Molecule SMILES: COC12CC(C1)C1NC21
Rotational constants A, B, C (GHz): 3.29575, 1.46079, 1.27301
Dipole moment mu (Debye): 1.467
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1062.8878
Zero-point vibrational energy (Hartree): 0.172649
Internal energy at 0 K (Hartree): -403.082462
Internal energy at 298.15 K (Hartree): -403.074889
Enthalpy at 298.15 K (Hartree): -403.073944
Free energy at 298.15 K (Hartree): -403.114412
Heat capacity at 298.15 K (cal/mol K): 30.856
Atomization energy at 0 K (kcal/mol): -1884.7954450351
Atomization energy at 298.15 K (kcal/mol): -1897.8187668211
Atomization enthalpy at 298.15 K (kcal/mol): -1909.080043335
Atomization free energy at 298.15 K (kcal/mol): -1748.5958716031