Molecule SMILES: CC1NC11CC2OC12C
Rotational constants A, B, C (GHz): 2.81683, 1.34965, 1.15561
Dipole moment mu (Debye): 1.3598
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1165.5208
Zero-point vibrational energy (Hartree): 0.169336
Internal energy at 0 K (Hartree): -403.091974
Internal energy at 298.15 K (Hartree): -403.083043
Enthalpy at 298.15 K (Hartree): -403.082099
Free energy at 298.15 K (Hartree): -403.125249
Heat capacity at 298.15 K (cal/mol K): 34.178
Atomization energy at 0 K (kcal/mol): -1890.764310643
Atomization energy at 298.15 K (kcal/mol): -1902.935475207
Atomization enthalpy at 298.15 K (kcal/mol): -1914.19737923
Atomization free energy at 298.15 K (kcal/mol): -1755.396186636