Molecule SMILES: C1C2CC11C3OC3CN21
Rotational constants A, B, C (GHz): 3.51994, 1.72587, 1.53873
Dipole moment mu (Debye): 0.7172
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 907.3603
Zero-point vibrational energy (Hartree): 0.149779
Internal energy at 0 K (Hartree): -401.833769
Internal energy at 298.15 K (Hartree): -401.827562
Enthalpy at 298.15 K (Hartree): -401.826618
Free energy at 298.15 K (Hartree): -401.863923
Heat capacity at 298.15 K (cal/mol K): 26.989
Atomization energy at 0 K (kcal/mol): -1729.0809692121
Atomization energy at 298.15 K (kcal/mol): -1741.1843628041
Atomization enthalpy at 298.15 K (kcal/mol): -1751.260274817
Atomization free energy at 298.15 K (kcal/mol): -1605.1253513881