Molecule SMILES: CC1(O)C2C3NC3C12O
Rotational constants A, B, C (GHz): 2.51766, 1.73944, 1.31691
Dipole moment mu (Debye): 1.8871
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.1975
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1008.6033
Zero-point vibrational energy (Hartree): 0.145304
Internal energy at 0 K (Hartree): -438.979209
Internal energy at 298.15 K (Hartree): -438.97071
Enthalpy at 298.15 K (Hartree): -438.969766
Free energy at 298.15 K (Hartree): -439.011399
Heat capacity at 298.15 K (cal/mol K): 34.065
Atomization energy at 0 K (kcal/mol): -1683.6700254091
Atomization energy at 298.15 K (kcal/mol): -1694.3345408641
Atomization enthalpy at 298.15 K (kcal/mol): -1704.410452877
Atomization free energy at 298.15 K (kcal/mol): -1560.7359922371