Molecule SMILES: OC12C3CC1C(=O)C2N3
Rotational constants A, B, C (GHz): 2.47099, 1.72733, 1.58548
Dipole moment mu (Debye): 4.3246
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 922.3798
Zero-point vibrational energy (Hartree): 0.124852
Internal energy at 0 K (Hartree): -437.830556
Internal energy at 298.15 K (Hartree): -437.823372
Enthalpy at 298.15 K (Hartree): -437.822427
Free energy at 298.15 K (Hartree): -437.86193
Heat capacity at 298.15 K (cal/mol K): 28.673
Atomization energy at 0 K (kcal/mol): -1590.7315499461
Atomization energy at 298.15 K (kcal/mol): -1600.4441342481
Atomization enthalpy at 298.15 K (kcal/mol): -1609.333426742
Atomization free energy at 298.15 K (kcal/mol): -1480.656431202