Molecule SMILES: CC1(C)C2NC2C2OC12
Rotational constants A, B, C (GHz): 2.42959, 1.75244, 1.53182
Dipole moment mu (Debye): 3.0818
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 995.2791
Zero-point vibrational energy (Hartree): 0.171183
Internal energy at 0 K (Hartree): -403.109742
Internal energy at 298.15 K (Hartree): -403.1017
Enthalpy at 298.15 K (Hartree): -403.100756
Free energy at 298.15 K (Hartree): -403.141616
Heat capacity at 298.15 K (cal/mol K): 32.528
Atomization energy at 0 K (kcal/mol): -1901.913890555
Atomization energy at 298.15 K (kcal/mol): -1914.6429106201
Atomization enthalpy at 298.15 K (kcal/mol): -1925.904814643
Atomization free energy at 298.15 K (kcal/mol): -1765.666626439