Molecule SMILES: CN=C1NC2(C)COC12
Rotational constants A, B, C (GHz): 3.15672, 1.24136, 1.04075
Dipole moment mu (Debye): 3.7347
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1223.0884
Zero-point vibrational energy (Hartree): 0.158311
Internal energy at 0 K (Hartree): -419.170729
Internal energy at 298.15 K (Hartree): -419.161757
Enthalpy at 298.15 K (Hartree): -419.160813
Free energy at 298.15 K (Hartree): -419.204427
Heat capacity at 298.15 K (cal/mol K): 33.174
Atomization energy at 0 K (kcal/mol): -1791.579610594
Atomization energy at 298.15 K (kcal/mol): -1802.8358670361
Atomization enthalpy at 298.15 K (kcal/mol): -1813.504775054
Atomization free energy at 298.15 K (kcal/mol): -1662.854296861