Molecule SMILES: CC12C3OC1C3C21NC1
Rotational constants A, B, C (GHz): 3.08873, 1.59034, 1.30445
Dipole moment mu (Debye): 1.7466
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1011.3283
Zero-point vibrational energy (Hartree): 0.14705
Internal energy at 0 K (Hartree): -401.822321
Internal energy at 298.15 K (Hartree): -401.814788
Enthalpy at 298.15 K (Hartree): -401.813844
Free energy at 298.15 K (Hartree): -401.853984
Heat capacity at 298.15 K (cal/mol K): 30.107
Atomization energy at 0 K (kcal/mol): -1721.8972461801
Atomization energy at 298.15 K (kcal/mol): -1733.1685628381
Atomization enthalpy at 298.15 K (kcal/mol): -1743.244474851
Atomization free energy at 298.15 K (kcal/mol): -1598.8885394371