Molecule SMILES: CC12NC1C(C)(C)C=C2
Rotational constants A, B, C (GHz): 2.88762, 1.32884, 1.26329
Dipole moment mu (Debye): 1.5493
Isotropic polarizability alpha (Bohr^3): 87.49
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1165.2484
Zero-point vibrational energy (Hartree): 0.193572
Internal energy at 0 K (Hartree): -367.208661
Internal energy at 298.15 K (Hartree): -367.19953
Enthalpy at 298.15 K (Hartree): -367.198586
Free energy at 298.15 K (Hartree): -367.241512
Heat capacity at 298.15 K (cal/mol K): 36.382
Atomization energy at 0 K (kcal/mol): -2100.319686175
Atomization energy at 298.15 K (kcal/mol): -2114.143081936
Atomization enthalpy at 298.15 K (kcal/mol): -2126.590977969
Atomization free energy at 298.15 K (kcal/mol): -1951.570560252