Molecule SMILES: CC12CC(C)(C1)C1NC21
Rotational constants A, B, C (GHz): 2.55054, 1.72909, 1.30588
Dipole moment mu (Debye): 1.4273
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1081.4259
Zero-point vibrational energy (Hartree): 0.19532
Internal energy at 0 K (Hartree): -367.173436
Internal energy at 298.15 K (Hartree): -367.165328
Enthalpy at 298.15 K (Hartree): -367.164384
Free energy at 298.15 K (Hartree): -367.205194
Heat capacity at 298.15 K (cal/mol K): 33.893
Atomization energy at 0 K (kcal/mol): -2078.21568165
Atomization energy at 298.15 K (kcal/mol): -2092.6810191181
Atomization enthalpy at 298.15 K (kcal/mol): -2105.128915151
Atomization free energy at 298.15 K (kcal/mol): -1928.7806883901