Molecule SMILES: CC1OC23CN4C2C1C34
Rotational constants A, B, C (GHz): 4.15328, 1.56931, 1.418
Dipole moment mu (Debye): 1.2008
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 955.1337
Zero-point vibrational energy (Hartree): 0.148535
Internal energy at 0 K (Hartree): -401.823628
Internal energy at 298.15 K (Hartree): -401.816915
Enthalpy at 298.15 K (Hartree): -401.815971
Free energy at 298.15 K (Hartree): -401.854383
Heat capacity at 298.15 K (cal/mol K): 27.96
Atomization energy at 0 K (kcal/mol): -1722.717400443
Atomization energy at 298.15 K (kcal/mol): -1734.503274481
Atomization enthalpy at 298.15 K (kcal/mol): -1744.579186494
Atomization free energy at 298.15 K (kcal/mol): -1599.138915528