Molecule SMILES: COC1(C#N)C(N)C1O
Rotational constants A, B, C (GHz): 2.17003, 1.43543, 1.19443
Dipole moment mu (Debye): 3.7519
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1116.8283
Zero-point vibrational energy (Hartree): 0.134575
Internal energy at 0 K (Hartree): -455.112
Internal energy at 298.15 K (Hartree): -455.102445
Enthalpy at 298.15 K (Hartree): -455.101501
Free energy at 298.15 K (Hartree): -455.146205
Heat capacity at 298.15 K (cal/mol K): 34.378
Atomization energy at 0 K (kcal/mol): -1618.3934016841
Atomization energy at 298.15 K (kcal/mol): -1627.506087382
Atomization enthalpy at 298.15 K (kcal/mol): -1636.98900339
Atomization free energy at 298.15 K (kcal/mol): -1503.1011731141