Molecule SMILES: CC12CN1C1(COC1)C2
Rotational constants A, B, C (GHz): 4.00859, 1.17093, 1.08087
Dipole moment mu (Debye): 2.8085
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1188.2623
Zero-point vibrational energy (Hartree): 0.170572
Internal energy at 0 K (Hartree): -403.085299
Internal energy at 298.15 K (Hartree): -403.07691
Enthalpy at 298.15 K (Hartree): -403.075966
Free energy at 298.15 K (Hartree): -403.118435
Heat capacity at 298.15 K (cal/mol K): 32.132
Atomization energy at 0 K (kcal/mol): -1886.5756880681
Atomization energy at 298.15 K (kcal/mol): -1899.0869625101
Atomization enthalpy at 298.15 K (kcal/mol): -1910.348866533
Atomization free energy at 298.15 K (kcal/mol): -1751.12034031