Molecule SMILES: CC12CC1CCOC=N2
Rotational constants A, B, C (GHz): 2.57773, 1.59007, 1.23143
Dipole moment mu (Debye): 2.1328
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1090.837
Zero-point vibrational energy (Hartree): 0.172383
Internal energy at 0 K (Hartree): -403.145852
Internal energy at 298.15 K (Hartree): -403.137681
Enthalpy at 298.15 K (Hartree): -403.136736
Free energy at 298.15 K (Hartree): -403.178335
Heat capacity at 298.15 K (cal/mol K): 32.158
Atomization energy at 0 K (kcal/mol): -1924.5732405451
Atomization energy at 298.15 K (kcal/mol): -1937.2213119491
Atomization enthalpy at 298.15 K (kcal/mol): -1948.482588463
Atomization free energy at 298.15 K (kcal/mol): -1788.7081294101