Molecule SMILES: CC1C2C(=N)OCC12C
Rotational constants A, B, C (GHz): 2.36523, 1.51634, 1.31387
Dipole moment mu (Debye): 3.3588
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1103.3134
Zero-point vibrational energy (Hartree): 0.171557
Internal energy at 0 K (Hartree): -403.16861
Internal energy at 298.15 K (Hartree): -403.159921
Enthalpy at 298.15 K (Hartree): -403.158977
Free energy at 298.15 K (Hartree): -403.201514
Heat capacity at 298.15 K (cal/mol K): 33.385
Atomization energy at 0 K (kcal/mol): -1938.854090367
Atomization energy at 298.15 K (kcal/mol): -1951.177112109
Atomization enthalpy at 298.15 K (kcal/mol): -1962.439016132
Atomization free energy at 298.15 K (kcal/mol): -1803.253160521