Molecule SMILES: OC1C2NC2C2CC1C2
Rotational constants A, B, C (GHz): 2.43196, 2.00052, 1.48531
Dipole moment mu (Debye): 2.5154
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 956.369
Zero-point vibrational energy (Hartree): 0.175059
Internal energy at 0 K (Hartree): -403.117746
Internal energy at 298.15 K (Hartree): -403.110775
Enthalpy at 298.15 K (Hartree): -403.109831
Free energy at 298.15 K (Hartree): -403.148654
Heat capacity at 298.15 K (cal/mol K): 29.793
Atomization energy at 0 K (kcal/mol): -1906.936472591
Atomization energy at 298.15 K (kcal/mol): -1920.337554795
Atomization enthalpy at 298.15 K (kcal/mol): -1931.599458818
Atomization free energy at 298.15 K (kcal/mol): -1770.083034781