Molecule SMILES: CC1C2NC2C2(C)OC12
Rotational constants A, B, C (GHz): 2.81982, 1.62506, 1.27534
Dipole moment mu (Debye): 3.0745
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1067.7966
Zero-point vibrational energy (Hartree): 0.171119
Internal energy at 0 K (Hartree): -403.116626
Internal energy at 298.15 K (Hartree): -403.108383
Enthalpy at 298.15 K (Hartree): -403.107439
Free energy at 298.15 K (Hartree): -403.148894
Heat capacity at 298.15 K (cal/mol K): 32.643
Atomization energy at 0 K (kcal/mol): -1906.233662511
Atomization energy at 298.15 K (kcal/mol): -1918.8365532671
Atomization enthalpy at 298.15 K (kcal/mol): -1930.09845729
Atomization free energy at 298.15 K (kcal/mol): -1770.233636941