Molecule SMILES: CC12CC1C(=N)OC2=O
Rotational constants A, B, C (GHz): 2.67814, 1.66181, 1.1989
Dipole moment mu (Debye): 2.8836
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1032.3511
Zero-point vibrational energy (Hartree): 0.124812
Internal energy at 0 K (Hartree): -437.937223
Internal energy at 298.15 K (Hartree): -437.929476
Enthalpy at 298.15 K (Hartree): -437.928532
Free energy at 298.15 K (Hartree): -437.969383
Heat capacity at 298.15 K (cal/mol K): 29.502
Atomization energy at 0 K (kcal/mol): -1657.6660524491
Atomization energy at 298.15 K (kcal/mol): -1667.0253491841
Atomization enthalpy at 298.15 K (kcal/mol): -1675.9152691871
Atomization free energy at 298.15 K (kcal/mol): -1548.0841557791