Molecule SMILES: CC1CC2(C1)CC(=N)O2
Rotational constants A, B, C (GHz): 5.50551, 0.8773, 0.86901
Dipole moment mu (Debye): 3.1239
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1413.348
Zero-point vibrational energy (Hartree): 0.170818
Internal energy at 0 K (Hartree): -403.151138
Internal energy at 298.15 K (Hartree): -403.142629
Enthalpy at 298.15 K (Hartree): -403.141685
Free energy at 298.15 K (Hartree): -403.184429
Heat capacity at 298.15 K (cal/mol K): 32.967
Atomization energy at 0 K (kcal/mol): -1927.8902531191
Atomization energy at 298.15 K (kcal/mol): -1940.3262264811
Atomization enthalpy at 298.15 K (kcal/mol): -1951.588130504
Atomization free energy at 298.15 K (kcal/mol): -1792.5321692561