Molecule SMILES: CC1(C)OC=NC2CC12
Rotational constants A, B, C (GHz): 2.52981, 1.70219, 1.41258
Dipole moment mu (Debye): 2.2925
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1025.067
Zero-point vibrational energy (Hartree): 0.171224
Internal energy at 0 K (Hartree): -403.159531
Internal energy at 298.15 K (Hartree): -403.151182
Enthalpy at 298.15 K (Hartree): -403.150237
Free energy at 298.15 K (Hartree): -403.191934
Heat capacity at 298.15 K (cal/mol K): 33.106
Atomization energy at 0 K (kcal/mol): -1933.1569361561
Atomization energy at 298.15 K (kcal/mol): -1945.693310958
Atomization enthalpy at 298.15 K (kcal/mol): -1956.954587472
Atomization free energy at 298.15 K (kcal/mol): -1797.241624301