Molecule SMILES: CC12CC3N1CC23CO
Rotational constants A, B, C (GHz): 2.72952, 1.35111, 1.30938
Dipole moment mu (Debye): 2.9851
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1108.1648
Zero-point vibrational energy (Hartree): 0.170048
Internal energy at 0 K (Hartree): -403.050549
Internal energy at 298.15 K (Hartree): -403.041875
Enthalpy at 298.15 K (Hartree): -403.04093
Free energy at 298.15 K (Hartree): -403.083712
Heat capacity at 298.15 K (cal/mol K): 33.306
Atomization energy at 0 K (kcal/mol): -1864.769750318
Atomization energy at 298.15 K (kcal/mol): -1877.1021846951
Atomization enthalpy at 298.15 K (kcal/mol): -1888.363461209
Atomization free energy at 298.15 K (kcal/mol): -1729.331345303