Molecule SMILES: CC12CC3N(C1)C23CO
Rotational constants A, B, C (GHz): 2.83274, 1.40155, 1.24295
Dipole moment mu (Debye): 2.7568
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1110.0999
Zero-point vibrational energy (Hartree): 0.171367
Internal energy at 0 K (Hartree): -403.084937
Internal energy at 298.15 K (Hartree): -403.076599
Enthalpy at 298.15 K (Hartree): -403.075655
Free energy at 298.15 K (Hartree): -403.117613
Heat capacity at 298.15 K (cal/mol K): 32.584
Atomization energy at 0 K (kcal/mol): -1886.3485298101
Atomization energy at 298.15 K (kcal/mol): -1898.891807211
Atomization enthalpy at 298.15 K (kcal/mol): -1910.153711234
Atomization free energy at 298.15 K (kcal/mol): -1750.604527912