Molecule SMILES: CCC1=C(C)C2NC2C1
Rotational constants A, B, C (GHz): 2.58345, 1.30842, 0.96314
Dipole moment mu (Debye): 1.349
Isotropic polarizability alpha (Bohr^3): 89.56
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1312.5781
Zero-point vibrational energy (Hartree): 0.19463
Internal energy at 0 K (Hartree): -367.210381
Internal energy at 298.15 K (Hartree): -367.201131
Enthalpy at 298.15 K (Hartree): -367.200187
Free energy at 298.15 K (Hartree): -367.244561
Heat capacity at 298.15 K (cal/mol K): 35.166
Atomization energy at 0 K (kcal/mol): -2101.399001655
Atomization energy at 298.15 K (kcal/mol): -2115.1477238451
Atomization enthalpy at 298.15 K (kcal/mol): -2127.595619878
Atomization free energy at 298.15 K (kcal/mol): -1953.4838351931