Molecule SMILES: CC(N)C1=NC=NO1
Rotational constants A, B, C (GHz): 4.56383, 1.48706, 1.40499
Dipole moment mu (Debye): 2.547
Isotropic polarizability alpha (Bohr^3): 61.99
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 925.0815
Zero-point vibrational energy (Hartree): 0.119993
Internal energy at 0 K (Hartree): -395.97727
Internal energy at 298.15 K (Hartree): -395.969691
Enthalpy at 298.15 K (Hartree): -395.968747
Free energy at 298.15 K (Hartree): -396.009866
Heat capacity at 298.15 K (cal/mol K): 27
Atomization energy at 0 K (kcal/mol): -1425.768846481
Atomization energy at 298.15 K (kcal/mol): -1434.343756966
Atomization enthalpy at 298.15 K (kcal/mol): -1442.641308473
Atomization free energy at 298.15 K (kcal/mol): -1325.227471974