Molecule SMILES: CCC12CC1CC(=N)O2
Rotational constants A, B, C (GHz): 2.94696, 1.30349, 1.03772
Dipole moment mu (Debye): 3.081
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1220.3705
Zero-point vibrational energy (Hartree): 0.171359
Internal energy at 0 K (Hartree): -403.167138
Internal energy at 298.15 K (Hartree): -403.158584
Enthalpy at 298.15 K (Hartree): -403.15764
Free energy at 298.15 K (Hartree): -403.200466
Heat capacity at 298.15 K (cal/mol K): 32.935
Atomization energy at 0 K (kcal/mol): -1937.9303971191
Atomization energy at 298.15 K (kcal/mol): -1950.3381325761
Atomization enthalpy at 298.15 K (kcal/mol): -1961.600036599
Atomization free energy at 298.15 K (kcal/mol): -1802.5955310891