Molecule SMILES: NCC1(OC1CO)C#N
Rotational constants A, B, C (GHz): 2.60421, 1.05049, 0.8459
Dipole moment mu (Debye): 4.7249
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1364.0773
Zero-point vibrational energy (Hartree): 0.134605
Internal energy at 0 K (Hartree): -455.112478
Internal energy at 298.15 K (Hartree): -455.102713
Enthalpy at 298.15 K (Hartree): -455.101769
Free energy at 298.15 K (Hartree): -455.147738
Heat capacity at 298.15 K (cal/mol K): 34.396
Atomization energy at 0 K (kcal/mol): -1618.6933509861
Atomization energy at 298.15 K (kcal/mol): -1627.674259794
Atomization enthalpy at 298.15 K (kcal/mol): -1637.157175802
Atomization free energy at 298.15 K (kcal/mol): -1504.063144411