Molecule SMILES: CC1C2OC3CC2N1C3
Rotational constants A, B, C (GHz): 3.07281, 1.75446, 1.73316
Dipole moment mu (Debye): 0.6108
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): 0.0928
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 918.1508
Zero-point vibrational energy (Hartree): 0.174752
Internal energy at 0 K (Hartree): -403.129967
Internal energy at 298.15 K (Hartree): -403.123296
Enthalpy at 298.15 K (Hartree): -403.122352
Free energy at 298.15 K (Hartree): -403.160554
Heat capacity at 298.15 K (cal/mol K): 28.548
Atomization energy at 0 K (kcal/mol): -1914.6052600801
Atomization energy at 298.15 K (kcal/mol): -1928.194594984
Atomization enthalpy at 298.15 K (kcal/mol): -1939.456499007
Atomization free energy at 298.15 K (kcal/mol): -1777.550391881