Molecule SMILES: CC1(O)C2C3N4C3C1C24
Rotational constants A, B, C (GHz): 3.47078, 1.70736, 1.51659
Dipole moment mu (Debye): 2.5482
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 915.9285
Zero-point vibrational energy (Hartree): 0.148116
Internal energy at 0 K (Hartree): -401.859753
Internal energy at 298.15 K (Hartree): -401.85265
Enthalpy at 298.15 K (Hartree): -401.851706
Free energy at 298.15 K (Hartree): -401.890692
Heat capacity at 298.15 K (cal/mol K): 29.466
Atomization energy at 0 K (kcal/mol): -1745.3861630681
Atomization energy at 298.15 K (kcal/mol): -1756.927308596
Atomization enthalpy at 298.15 K (kcal/mol): -1767.003220609
Atomization free energy at 298.15 K (kcal/mol): -1621.923139809