Molecule SMILES: c1c(nco1)NC2CC2
Rotational constants A, B, C (GHz): 5.4101, 0.93875, 0.83019
Dipole moment mu (Debye): 1.5183
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1353.2885
Zero-point vibrational energy (Hartree): 0.13783
Internal energy at 0 K (Hartree): -418.013894
Internal energy at 298.15 K (Hartree): -418.006139
Enthalpy at 298.15 K (Hartree): -418.005195
Free energy at 298.15 K (Hartree): -418.046971
Heat capacity at 298.15 K (cal/mol K): 29.235
Atomization energy at 0 K (kcal/mol): -1693.506856493
Atomization energy at 298.15 K (kcal/mol): -1703.7496859001
Atomization enthalpy at 298.15 K (kcal/mol): -1713.232601908
Atomization free energy at 298.15 K (kcal/mol): -1577.762821443