Molecule SMILES: CC12CC1CCC(=N)O2
Rotational constants A, B, C (GHz): 2.55656, 1.56972, 1.19521
Dipole moment mu (Debye): 3.2664
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1110.8708
Zero-point vibrational energy (Hartree): 0.172
Internal energy at 0 K (Hartree): -403.164016
Internal energy at 298.15 K (Hartree): -403.155747
Enthalpy at 298.15 K (Hartree): -403.154803
Free energy at 298.15 K (Hartree): -403.196734
Heat capacity at 298.15 K (cal/mol K): 32.614
Atomization energy at 0 K (kcal/mol): -1935.9713140211
Atomization energy at 298.15 K (kcal/mol): -1948.5578895431
Atomization enthalpy at 298.15 K (kcal/mol): -1959.819793566
Atomization free energy at 298.15 K (kcal/mol): -1800.2536675011