Molecule SMILES: CC1=NC2(C)CC2(C)O1
Rotational constants A, B, C (GHz): 2.61182, 1.52807, 1.16973
Dipole moment mu (Debye): 1.2674
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1149.1361
Zero-point vibrational energy (Hartree): 0.169279
Internal energy at 0 K (Hartree): -403.175039
Internal energy at 298.15 K (Hartree): -403.165833
Enthalpy at 298.15 K (Hartree): -403.164889
Free energy at 298.15 K (Hartree): -403.208359
Heat capacity at 298.15 K (cal/mol K): 34.948
Atomization energy at 0 K (kcal/mol): -1942.8883457281
Atomization energy at 298.15 K (kcal/mol): -1954.8869453171
Atomization enthalpy at 298.15 K (kcal/mol): -1966.14884934
Atomization free energy at 298.15 K (kcal/mol): -1807.548459626