Molecule SMILES: CCc1cnno1
Rotational constants A, B, C (GHz): 7.28973, 1.93387, 1.67104
Dipole moment mu (Debye): 4.0989
Isotropic polarizability alpha (Bohr^3): 55.89
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 738.0723
Zero-point vibrational energy (Hartree): 0.101805
Internal energy at 0 K (Hartree): -340.623773
Internal energy at 298.15 K (Hartree): -340.617316
Enthalpy at 298.15 K (Hartree): -340.616372
Free energy at 298.15 K (Hartree): -340.654655
Heat capacity at 298.15 K (cal/mol K): 22.606
Atomization energy at 0 K (kcal/mol): -1256.7411397141
Atomization energy at 298.15 K (kcal/mol): -1264.243009809
Atomization enthalpy at 298.15 K (kcal/mol): -1271.355196815
Atomization free energy at 298.15 K (kcal/mol): -1171.244920991