Molecule SMILES: CC12NC1COC21CC1
Rotational constants A, B, C (GHz): 2.36909, 1.88621, 1.32436
Dipole moment mu (Debye): 2.8428
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 1035.1493
Zero-point vibrational energy (Hartree): 0.171376
Internal energy at 0 K (Hartree): -403.113737
Internal energy at 298.15 K (Hartree): -403.105633
Enthalpy at 298.15 K (Hartree): -403.104689
Free energy at 298.15 K (Hartree): -403.145934
Heat capacity at 298.15 K (cal/mol K): 32.467
Atomization energy at 0 K (kcal/mol): -1904.42078901
Atomization energy at 298.15 K (kcal/mol): -1917.1109035171
Atomization enthalpy at 298.15 K (kcal/mol): -1928.37280754
Atomization free energy at 298.15 K (kcal/mol): -1768.376210301