Molecule SMILES: C1C=CCc2c1[nH]nn2
Rotational constants A, B, C (GHz): 3.59666, 1.60026, 1.12263
Dipole moment mu (Debye): 4.4324
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1023.6125
Zero-point vibrational energy (Hartree): 0.12845
Internal energy at 0 K (Hartree): -396.951506
Internal energy at 298.15 K (Hartree): -396.944854
Enthalpy at 298.15 K (Hartree): -396.94391
Free energy at 298.15 K (Hartree): -396.982616
Heat capacity at 298.15 K (cal/mol K): 26.265
Atomization energy at 0 K (kcal/mol): -1642.4295064201
Atomization energy at 298.15 K (kcal/mol): -1652.4759255101
Atomization enthalpy at 298.15 K (kcal/mol): -1661.365845513
Atomization free energy at 298.15 K (kcal/mol): -1532.0845588061