Molecule SMILES: C1NC11CC=C2COC12
Rotational constants A, B, C (GHz): 2.96279, 1.64724, 1.21766
Dipole moment mu (Debye): 1.4168
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1031.0247
Zero-point vibrational energy (Hartree): 0.149246
Internal energy at 0 K (Hartree): -401.87977
Internal energy at 298.15 K (Hartree): -401.872478
Enthalpy at 298.15 K (Hartree): -401.871534
Free energy at 298.15 K (Hartree): -401.91148
Heat capacity at 298.15 K (cal/mol K): 28.952
Atomization energy at 0 K (kcal/mol): -1757.947010721
Atomization energy at 298.15 K (kcal/mol): -1769.3695570481
Atomization enthalpy at 298.15 K (kcal/mol): -1779.445469061
Atomization free energy at 298.15 K (kcal/mol): -1634.967796901