Molecule SMILES: CC1C2C1C(=N)OC2C
Rotational constants A, B, C (GHz): 2.05918, 1.7774, 1.2454
Dipole moment mu (Debye): 3.301
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1110.1363
Zero-point vibrational energy (Hartree): 0.17185
Internal energy at 0 K (Hartree): -403.170135
Internal energy at 298.15 K (Hartree): -403.161625
Enthalpy at 298.15 K (Hartree): -403.160681
Free energy at 298.15 K (Hartree): -403.20302
Heat capacity at 298.15 K (cal/mol K): 32.965
Atomization energy at 0 K (kcal/mol): -1939.8110415921
Atomization energy at 298.15 K (kcal/mol): -1952.2463874451
Atomization enthalpy at 298.15 K (kcal/mol): -1963.508291468
Atomization free energy at 298.15 K (kcal/mol): -1804.198189075