Molecule SMILES: CC12CC1C(=O)OC2=N
Rotational constants A, B, C (GHz): 2.67633, 1.66053, 1.19385
Dipole moment mu (Debye): 2.9978
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1031.33
Zero-point vibrational energy (Hartree): 0.124829
Internal energy at 0 K (Hartree): -437.937242
Internal energy at 298.15 K (Hartree): -437.929523
Enthalpy at 298.15 K (Hartree): -437.928579
Free energy at 298.15 K (Hartree): -437.969368
Heat capacity at 298.15 K (cal/mol K): 29.485
Atomization energy at 0 K (kcal/mol): -1657.6779751201
Atomization energy at 298.15 K (kcal/mol): -1667.0548421071
Atomization enthalpy at 298.15 K (kcal/mol): -1675.9447621101
Atomization free energy at 298.15 K (kcal/mol): -1548.074743144