Molecule SMILES: CC1C2NC2C2OC12C
Rotational constants A, B, C (GHz): 2.50639, 1.81988, 1.34441
Dipole moment mu (Debye): 3.0427
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1029.5698
Zero-point vibrational energy (Hartree): 0.171151
Internal energy at 0 K (Hartree): -403.116294
Internal energy at 298.15 K (Hartree): -403.108076
Enthalpy at 298.15 K (Hartree): -403.107131
Free energy at 298.15 K (Hartree): -403.148511
Heat capacity at 298.15 K (cal/mol K): 32.614
Atomization energy at 0 K (kcal/mol): -1906.025329523
Atomization energy at 298.15 K (kcal/mol): -1918.643908004
Atomization enthalpy at 298.15 K (kcal/mol): -1929.905184518
Atomization free energy at 298.15 K (kcal/mol): -1769.993300994