Molecule SMILES: CC1C2COC12C1CN1
Rotational constants A, B, C (GHz): 3.05893, 1.28983, 1.13686
Dipole moment mu (Debye): 2.4937
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1170.1987
Zero-point vibrational energy (Hartree): 0.171431
Internal energy at 0 K (Hartree): -403.077952
Internal energy at 298.15 K (Hartree): -403.069466
Enthalpy at 298.15 K (Hartree): -403.068522
Free energy at 298.15 K (Hartree): -403.111179
Heat capacity at 298.15 K (cal/mol K): 32.381
Atomization energy at 0 K (kcal/mol): -1881.965379445
Atomization energy at 298.15 K (kcal/mol): -1894.415785514
Atomization enthalpy at 298.15 K (kcal/mol): -1905.677689537
Atomization free energy at 298.15 K (kcal/mol): -1746.567135006