Molecule SMILES: CC1C2CC(=N)OC12C
Rotational constants A, B, C (GHz): 2.31726, 1.574, 1.2982
Dipole moment mu (Debye): 3.0851
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1101.7054
Zero-point vibrational energy (Hartree): 0.170859
Internal energy at 0 K (Hartree): -403.168647
Internal energy at 298.15 K (Hartree): -403.159857
Enthalpy at 298.15 K (Hartree): -403.158912
Free energy at 298.15 K (Hartree): -403.201825
Heat capacity at 298.15 K (cal/mol K): 33.679
Atomization energy at 0 K (kcal/mol): -1938.8773082001
Atomization energy at 298.15 K (kcal/mol): -1951.136951533
Atomization enthalpy at 298.15 K (kcal/mol): -1962.398228047
Atomization free energy at 298.15 K (kcal/mol): -1803.4483158201