Molecule SMILES: CC1(O)C(=N)NC11CC1
Rotational constants A, B, C (GHz): 2.44412, 1.51878, 1.28193
Dipole moment mu (Debye): 2.5526
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1086.0091
Zero-point vibrational energy (Hartree): 0.157409
Internal energy at 0 K (Hartree): -419.183959
Internal energy at 298.15 K (Hartree): -419.174598
Enthalpy at 298.15 K (Hartree): -419.173653
Free energy at 298.15 K (Hartree): -419.217588
Heat capacity at 298.15 K (cal/mol K): 35.589
Atomization energy at 0 K (kcal/mol): -1799.881554664
Atomization energy at 298.15 K (kcal/mol): -1810.8937101051
Atomization enthalpy at 298.15 K (kcal/mol): -1821.561990614
Atomization free energy at 298.15 K (kcal/mol): -1671.11294281