Molecule SMILES: CN=C1C(=NO)CCO1
Rotational constants A, B, C (GHz): 1.96113, 1.74936, 0.95004
Dipole moment mu (Debye): 2.278
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1210.8802
Zero-point vibrational energy (Hartree): 0.135369
Internal energy at 0 K (Hartree): -455.111166
Internal energy at 298.15 K (Hartree): -455.102221
Enthalpy at 298.15 K (Hartree): -455.101276
Free energy at 298.15 K (Hartree): -455.145874
Heat capacity at 298.15 K (cal/mol K): 31.762
Atomization energy at 0 K (kcal/mol): -1617.8700591781
Atomization energy at 298.15 K (kcal/mol): -1627.365525366
Atomization enthalpy at 298.15 K (kcal/mol): -1636.847813865
Atomization free energy at 298.15 K (kcal/mol): -1502.893467635