Molecule SMILES: CCCc1cnoc1N
Rotational constants A, B, C (GHz): 3.18845, 0.96787, 0.78862
Dipole moment mu (Debye): 3.8872
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1472.7042
Zero-point vibrational energy (Hartree): 0.159376
Internal energy at 0 K (Hartree): -419.213329
Internal energy at 298.15 K (Hartree): -419.203982
Enthalpy at 298.15 K (Hartree): -419.203037
Free energy at 298.15 K (Hartree): -419.248468
Heat capacity at 298.15 K (cal/mol K): 33.897
Atomization energy at 0 K (kcal/mol): -1818.311493994
Atomization energy at 298.15 K (kcal/mol): -1829.3324345611
Atomization enthalpy at 298.15 K (kcal/mol): -1840.00071507
Atomization free energy at 298.15 K (kcal/mol): -1690.4904207301